CID 453355

132932-29-7

Structural Information

Molecular Formula

C₁₅H₁₄ClN₃O

SMILES

CCN1C2=C(N=C(C=C2)Cl)N(C3=CC=CC=C3C1=O)C

InChI

InChI=1S/C15H14ClN3O/c1-3-19-12-8-9-13(16)17-14(12)18(2)11-7-5-4-6-10(11)15(19)20/h4-9H,3H2,1-2H3

InChIKey

BVPOVNJWJKFWDO-UHFFFAOYSA-N

Compound name

2-chloro-5-ethyl-11-methylpyrido[2,3-b][1,4]benzodiazepin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 6
Patents: 287.08255 Da
Monoisotopic Mass: 3.3
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]+	288.08983	162.8
[M+Na]+	310.07177	174.9
[M-H]-	286.07527	165.9
[M+NH4]+	305.11637	177.7
[M+K]+	326.04571	172.6
[M+H-H2O]+	270.07981	154.1
[M+HCOO]-	332.08075	175.4
[M+CH3COO]-	346.09640	174.2
[M+Na-2H]-	308.05722	168.7
[M]+	287.08200	163.9
[M]-	287.08310	163.9

Literature stripe

literature stripe

Patent stripe

patents stripe