CID 453244

132686-97-6

Structural Information

Molecular Formula

C₂₀H₁₇N₃O

SMILES

CN1C2=CC=CC=C2N(C3=C(C1=O)C=CC=N3)CC4=CC=CC=C4

InChI

InChI=1S/C20H17N3O/c1-22-17-11-5-6-12-18(17)23(14-15-8-3-2-4-9-15)19-16(20(22)24)10-7-13-21-19/h2-13H,14H2,1H3

InChIKey

PGMDQXYPQSTTCJ-UHFFFAOYSA-N

Compound name

11-benzyl-6-methylpyrido[3,2-c][1,5]benzodiazepin-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 315.13718 Da
Monoisotopic Mass: 3.5
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]+	316.14446	177.5
[M+Na]+	338.12640	186.5
[M-H]-	314.12990	183.2
[M+NH4]+	333.17100	189.3
[M+K]+	354.10034	183.6
[M+H-H2O]+	298.13444	167.3
[M+HCOO]-	360.13538	193.7
[M+CH3COO]-	374.15103	187.4
[M+Na-2H]-	336.11185	183.7
[M]+	315.13663	175.3
[M]-	315.13773	175.3

Literature stripe

literature stripe

Patent stripe

patents stripe