CID 2782

Clemizole

Structural Information

Molecular Formula

C₁₉H₂₀ClN₃

SMILES

C1CCN(C1)CC2=NC3=CC=CC=C3N2CC4=CC=C(C=C4)Cl

InChI

InChI=1S/C19H20ClN3/c20-16-9-7-15(8-10-16)13-23-18-6-2-1-5-17(18)21-19(23)14-22-11-3-4-12-22/h1-2,5-10H,3-4,11-14H2

InChIKey

CJXAEXPPLWQRFR-UHFFFAOYSA-N

Compound name

1-[(4-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 69
References: 5317
Patents: 325.13458 Da
Monoisotopic Mass: 4.0
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]+	326.141856	178.2
[M+Na]+	348.123798	187.5
[M-H]-	324.127304	184.7
[M+NH4]+	343.168403	193.3
[M+K]+	364.097738	179.7
[M+H-H2O]+	308.131840	167.5
[M+HCOO]-	370.132781	193.2
[M+CH3COO]-	384.148431	188.8
[M+Na-2H]-	346.109246	178.4
[M]+	325.13403142	179.9
[M]-	325.13512858	179.9

Literature stripe

literature stripe

Patent stripe

patents stripe