CID 36042

32047-69-1

Structural Information

Molecular Formula

C₁₄H₁₂N₂O

SMILES

CN1C2=CC=CC=C2NC3=CC=CC=C3C1=O

InChI

InChI=1S/C14H12N2O/c1-16-13-9-5-4-8-12(13)15-11-7-3-2-6-10(11)14(16)17/h2-9,15H,1H3

InChIKey

NLKSFKLPWZLDGG-UHFFFAOYSA-N

Compound name

5-methyl-11H-benzo[b][1,4]benzodiazepin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 45
Patents: 224.09496 Da
Monoisotopic Mass: 2.6
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]+	225.102236	147.9
[M+Na]+	247.084178	156.7
[M-H]-	223.087684	151.1
[M+NH4]+	242.128783	164.4
[M+K]+	263.058118	155.3
[M+H-H2O]+	207.092220	141.2
[M+HCOO]-	269.093161	165.1
[M+CH3COO]-	283.108811	159.6
[M+Na-2H]-	245.069626	155.8
[M]+	224.09441142	144.0
[M]-	224.09550858	144.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe