Spectrum LU071905 for Carbimazole

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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/C7H10N2O2S/c1-3-11-7(10)9-5-4-8(2)6(9)12/h4-5H,3H2,1-2H3
CFOYWRHIYXMDOT-UHFFFAOYSA-N
C7H10N2O2S
186.04629856
O=C(OCC)N1C=CN(C1=S)C

Mass Spectral Metadata

NameValue
LU071905
2020.08.19
Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
CC0
Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
186.0463
Q Exactive Orbitrap (Thermo Scientific)
LC-ESI-QFT
MS2
ESI
HCD
75
17500
Acquity BEH C18 1.7um, 2.1x150mm (Waters)
90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
0.20 mL/min
11.592 min
0.1% formic acid
methanol
8299102.4375
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 2.99.2
positive
1.910181071845834
0.5795739138513918
187.0536
[M+H]+
3.574162699933366 ppm
-6.685600000082559E-4 Da