CID 2712

Chlordiazepoxide

Structural Information

Molecular Formula

C₁₆H₁₄ClN₃O

SMILES

CN=C1CN(C(=C2C=C(C=CC2=N1)Cl)C3=CC=CC=C3)O

InChI

InChI=1S/C16H14ClN3O/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-9,21H,10H2,1H3

InChIKey

BUCORZSTKDOEKQ-UHFFFAOYSA-N

Compound name

7-chloro-4-hydroxy-N-methyl-5-phenyl-3H-1,4-benzodiazepin-2-imine

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 4001
References: 42253
Patents: 299.08255 Da
Monoisotopic Mass: 2.4
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]+	300.08983	167.5
[M+Na]+	322.07177	178.2
[M-H]-	298.07527	174.0
[M+NH4]+	317.11637	181.5
[M+K]+	338.04571	176.4
[M+H-H2O]+	282.07981	158.7
[M+HCOO]-	344.08075	184.8
[M+CH3COO]-	358.09640	179.1
[M+Na-2H]-	320.05722	174.2
[M]+	299.08200	167.6
[M]-	299.08310	167.6

Literature stripe

literature stripe

Patent stripe

patents stripe