CID 155543743

Chembl4525778

Structural Information

Molecular Formula

C₁₈H₁₈ClN₄

SMILES

CN1CC[N+](=CC1)C2=NC3=C(C=CC(=C3)Cl)NC4=CC=CC=C42

InChI

InChI=1S/C18H18ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,10,12,20H,8-9,11H2,1H3/q+1

InChIKey

NLIKVGVFKKIVKF-UHFFFAOYSA-N

Compound name

3-chloro-6-(4-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-yl)-11H-benzo[b][1,4]benzodiazepine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 325.122 Da
Monoisotopic Mass: 2.8
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]+	326.129276	179.5
[M+Na]+	348.111218	188.9
[M-H]-	324.114724	182.2
[M+NH4]+	343.155823	189.8
[M+K]+	364.085158	179.4
[M+H-H2O]+	308.119260	170.4
[M+HCOO]-	370.120201	187.4
[M+CH3COO]-	384.135851	187.8
[M+Na-2H]-	346.096666	187.2
[M]+	325.12145142	174.3
[M]-	325.12254858	174.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.