CID 27855

16398-00-8

Structural Information

Molecular Formula

C₁₅H₁₁ClN₂

SMILES

C1C=NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3

InChI

InChI=1S/C15H11ClN2/c16-12-6-7-14-13(10-12)15(18-9-8-17-14)11-4-2-1-3-5-11/h1-8,10H,9H2

InChIKey

GIVYEEPCHMGCEK-UHFFFAOYSA-N

Compound name

7-chloro-5-phenyl-3H-1,4-benzodiazepine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 6
Patents: 254.06108 Da
Monoisotopic Mass: 3.3
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]+	255.06836	154.0
[M+Na]+	277.05030	164.0
[M-H]-	253.05380	159.8
[M+NH4]+	272.09490	169.4
[M+K]+	293.02424	161.7
[M+H-H2O]+	237.05834	145.8
[M+HCOO]-	299.05928	170.3
[M+CH3COO]-	313.07493	166.1
[M+Na-2H]-	275.03575	162.4
[M]+	254.06053	153.0
[M]-	254.06163	153.0

Literature stripe

literature stripe

Patent stripe

patents stripe