CID 475632

258850-07-6

Structural Information

Molecular Formula

C₁₀H₁₂N₂O

SMILES

CC1C(=O)NC2=CC=CC=C2CN1

InChI

InChI=1S/C10H12N2O/c1-7-10(13)12-9-5-3-2-4-8(9)6-11-7/h2-5,7,11H,6H2,1H3,(H,12,13)

InChIKey

SBBGNRXYCGCZGA-UHFFFAOYSA-N

Compound name

3-methyl-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 0
Patents: 176.09496 Da
Monoisotopic Mass: 0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	177.102236	135.3
[M+Na]+	199.084178	141.7
[M-H]-	175.087684	135.8
[M+NH4]+	194.128783	151.7
[M+K]+	215.058118	141.6
[M+H-H2O]+	159.092220	128.9
[M+HCOO]-	221.093161	151.1
[M+CH3COO]-	235.108811	146.4
[M+Na-2H]-	197.069626	141.6
[M]+	176.09441142	127.7
[M]-	176.09550858	127.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.