CID 208360

Brn 0806490

Structural Information

Molecular Formula

C₁₉H₁₃ClN₂

SMILES

C1=CC=C(C=C1)C2=NC3=CC=CC=C3NC4=C2C=C(C=C4)Cl

InChI

InChI=1S/C19H13ClN2/c20-14-10-11-16-15(12-14)19(13-6-2-1-3-7-13)22-18-9-5-4-8-17(18)21-16/h1-12,21H

InChIKey

OCQQMJMSLXJISX-UHFFFAOYSA-N

Compound name

8-chloro-6-phenyl-11H-benzo[b][1,4]benzodiazepine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 304.07672 Da
Monoisotopic Mass: 5.2
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]+	305.083996	169.8
[M+Na]+	327.065938	180.4
[M-H]-	303.069444	175.3
[M+NH4]+	322.110543	183.8
[M+K]+	343.039878	175.7
[M+H-H2O]+	287.073980	161.6
[M+HCOO]-	349.074921	183.3
[M+CH3COO]-	363.090571	180.5
[M+Na-2H]-	325.051386	177.7
[M]+	304.07617142	167.8
[M]-	304.07726858	167.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.