CID 120446

894-77-9

Structural Information

Molecular Formula

C₁₅H₁₂ClN₃O

SMILES

C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)N

InChI

InChI=1S/C15H12ClN3O/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)19-14(17)15(20)18-12/h1-8,14H,17H2,(H,18,20)

InChIKey

TUINAAYXMRLCEA-UHFFFAOYSA-N

Compound name

3-amino-7-chloro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 39
Patents: 285.0669 Da
Monoisotopic Mass: 2.1
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]+	286.07418	164.0
[M+Na]+	308.05612	173.7
[M-H]-	284.05962	168.7
[M+NH4]+	303.10072	177.5
[M+K]+	324.03006	171.3
[M+H-H2O]+	268.06416	155.8
[M+HCOO]-	330.06510	178.4
[M+CH3COO]-	344.08075	174.7
[M+Na-2H]-	306.04157	169.0
[M]+	285.06635	160.0
[M]-	285.06745	160.0

Literature stripe

literature stripe

Patent stripe

patents stripe