CID 148431

1,4-benzodiazepine

Structural Information

Molecular Formula

C₉H₈N₂

SMILES

C1=CC=C2C(=C1)C=NC=CN2

InChI

InChI=1S/C9H8N2/c1-2-4-9-8(3-1)7-10-5-6-11-9/h1-7,11H

InChIKey

GUJAGMICFDYKNR-UHFFFAOYSA-N

Compound name

1H-1,4-benzodiazepine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5140
References: 23567
Patents: 144.06874 Da
Monoisotopic Mass: 1.2
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]+	145.07602	125.6
[M+Na]+	167.05796	138.2
[M+NH4]+	162.10256	134.2
[M+K]+	183.03190	132.6
[M-H]-	143.06146	127.5
[M+Na-2H]-	165.04341	134.2
[M]+	144.06819	128.0
[M]-	144.06929	128.0

Literature stripe

literature stripe

Patent stripe

patents stripe