CID 30157

20430-81-3

Structural Information

Molecular Formula

C₁₇H₁₅ClN₂O₂

SMILES

CCOC1=NCC(=O)N(C2=C1C=C(C=C2)Cl)C3=CC=CC=C3

InChI

InChI=1S/C17H15ClN2O2/c1-2-22-17-14-10-12(18)8-9-15(14)20(16(21)11-19-17)13-6-4-3-5-7-13/h3-10H,2,11H2,1H3

InChIKey

BONVKFPMYTYOLD-UHFFFAOYSA-N

Compound name

7-chloro-5-ethoxy-1-phenyl-3H-1,4-benzodiazepin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 314.0822 Da
Monoisotopic Mass: 3.2
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]+	315.08948	169.8
[M+Na]+	337.07142	179.7
[M-H]-	313.07492	175.8
[M+NH4]+	332.11602	183.3
[M+K]+	353.04536	178.3
[M+H-H2O]+	297.07946	161.1
[M+HCOO]-	359.08040	184.7
[M+CH3COO]-	373.09605	180.9
[M+Na-2H]-	335.05687	174.7
[M]+	314.08165	170.7
[M]-	314.08275	170.7

Literature stripe

literature stripe

Patent stripe

patents stripe