CID 129696

Ru 33965

Structural Information

Molecular Formula

C₁₆H₁₅N₃O₂

SMILES

CN1CC2=C(N=CN2C3=CC=CC=C3C1=O)C(=O)C4CC4

InChI

InChI=1S/C16H15N3O2/c1-18-8-13-14(15(20)10-6-7-10)17-9-19(13)12-5-3-2-4-11(12)16(18)21/h2-5,9-10H,6-8H2,1H3

InChIKey

KNOYNQIVNYWKJR-UHFFFAOYSA-N

Compound name

3-(cyclopropanecarbonyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 27
Patents: 281.11642 Da
Monoisotopic Mass: 0.8
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]+	282.12370	168.5
[M+Na]+	304.10564	178.8
[M-H]-	280.10914	175.0
[M+NH4]+	299.15024	178.9
[M+K]+	320.07958	175.9
[M+H-H2O]+	264.11368	160.1
[M+HCOO]-	326.11462	185.2
[M+CH3COO]-	340.13027	178.9
[M+Na-2H]-	302.09109	170.5
[M]+	281.11587	169.2
[M]-	281.11697	169.2

Literature stripe

literature stripe

Patent stripe

patents stripe