CID 2771762

5946-39-4

Structural Information

Molecular Formula

C₉H₁₂N₂

SMILES

C1CNC2=CC=CC=C2CN1

InChI

InChI=1S/C9H12N2/c1-2-4-9-8(3-1)7-10-5-6-11-9/h1-4,10-11H,5-7H2

InChIKey

MLXBHOCKBUILHN-UHFFFAOYSA-N

Compound name

2,3,4,5-tetrahydro-1H-1,4-benzodiazepine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 454
Patents: 148.10005 Da
Monoisotopic Mass: 1.0
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]+	149.10733	128.9
[M+Na]+	171.08927	139.3
[M+NH4]+	166.13387	137.0
[M+K]+	187.06321	134.3
[M-H]-	147.09277	130.0
[M+Na-2H]-	169.07472	135.2
[M]+	148.09950	130.6
[M]-	148.10060	130.6

Literature stripe

literature stripe

Patent stripe

patents stripe