CID 3046727

62658-15-5

Structural Information

Molecular Formula

C₁₇H₁₅ClN₂O₂

SMILES

CN1C2=C(C=C(C=C2)Cl)C(N=CC1=O)(C3=CC=CC=C3)OC

InChI

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

InChIKey

KMXJSNULPWPFAK-UHFFFAOYSA-N

Compound name

7-chloro-5-methoxy-1-methyl-5-phenyl-1,4-benzodiazepin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 314.0822 Da
Monoisotopic Mass: 2.9
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	169.3
[M+Na]+	337.07142	180.1
[M-H]-	313.07492	175.7
[M+NH4]+	332.11602	184.6
[M+K]+	353.04536	178.5
[M+H-H2O]+	297.07946	160.5
[M+HCOO]-	359.08040	184.2
[M+CH3COO]-	373.09605	180.8
[M+Na-2H]-	335.05687	175.2
[M]+	314.08165	170.5
[M]-	314.08275	170.5

Literature stripe

literature stripe

Patent stripe

patents stripe