Spectrum EQ317503 for Propyzamide

Rating: (*)★(*)★(*)★(*)★(*)★

Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Compound Metadata

NameValue
InChI=1S/C12H11Cl2NO/c1-4-12(2,3)15-11(16)8-5-9(13)7-10(14)6-8/h1,5-7H,2-3H3,(H,15,16)
PHNUZKMIPFFYSO-UHFFFAOYSA-N
C12H11Cl2NO
255.021769332
ClC=1C=C(Cl)C=C(C1)C(O)=NC(C#C)(C)C

Mass Spectral Metadata

NameValue
EQ317503
2015.08.25
Huntscha S, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
CC BY
Copyright (C) 2015 Eawag, Duebendorf, Switzerland
255.02177
Q Exactive Orbitrap Thermo Scientific
LC-ESI-QFT
MS2
ESI
HCD
45 (nominal)
35000
XBridge C18 3.5um, 2.1x50mm, Waters
90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
200 ul/min
11.0 min
water with 0.1% formic acid
methanol with 0.1% formic acid
Spline
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 1.9.6
positive
1.3137757932495964
0.4545352305150752
256.029
[M+H]+
2.887688503905623 ppm
-7.393319999664527E-4 Da