Spectrum KW105904 for 7,8-dimethoxy-1,3-dihydro-2H-3-benzazepin-2-one

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/C12H13NO3/c1-15-10-5-8-3-4-13-12(14)7-9(8)6-11(10)16-2/h3-6H,7H2,1-2H3,(H,13,14)
CPNZASIAJKSBBH-UHFFFAOYSA-N
C12H13NO3
219.089543276
OC1=NC=CC=2C=C(OC)C(OC)=CC2C1

Mass Spectral Metadata

NameValue
KW105904
2017.03.12
Erik Emke, Andrea Brunner, KWR
CC BY
Copyright (C) 2017 KWR watercycle research institute
219.0895
Orbitrap Classic, Thermo Scientific
LC-ESI-ITFT
MS2
ESI
CID
65 eV FT-MS
30000
XBridge C18 3.5um, 2.1x150mm, Waters
95/5 at 0 min, 0/100 at 40 min, 0/100 at 45 min, 95/5 at 47 min, 95/5 at 52 min
300 uL/min
10.496 min
water with 0.05% formic acid
acetonitrile with 0.05% formic acid
identity
Peaks with additional N2/O included
RMassBank 2.2.0
positive
0.2826943809623214
0.1359472605005055
220.0968
[M+H]+
3.2407377117661014 ppm
-7.132759999990412E-4 Da