CID 76167

2894-61-3

Structural Information

Molecular Formula

C₁₅H₁₁BrN₂O

SMILES

C1C(=O)NC2=C(C=C(C=C2)Br)C(=N1)C3=CC=CC=C3

InChI

InChI=1S/C15H11BrN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19)

InChIKey

ATCCWKYKHCKDGT-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 13
References: 85
Patents: 314.0055 Da
Monoisotopic Mass: 3.1
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]+	315.012776	160.8
[M+Na]+	336.994718	171.3
[M-H]-	312.998224	168.1
[M+NH4]+	332.039323	176.1
[M+K]+	352.968658	162.8
[M+H-H2O]+	297.002760	159.7
[M+HCOO]-	359.003701	177.0
[M+CH3COO]-	373.019351	173.3
[M+Na-2H]-	334.980166	168.2
[M]+	314.00495142	173.8
[M]-	314.00604858	173.8

Literature stripe

literature stripe

Patent stripe

patents stripe