CID 491117

Chembl368168

Structural Information

Molecular Formula

C₁₉H₂₁N₃O₂

SMILES

CN1C=CC=C1C2=NC3=C(N2C4CCCCC4)C=CC(=C3)C(=O)O

InChI

InChI=1S/C19H21N3O2/c1-21-11-5-8-17(21)18-20-15-12-13(19(23)24)9-10-16(15)22(18)14-6-3-2-4-7-14/h5,8-12,14H,2-4,6-7H2,1H3,(H,23,24)

InChIKey

RDDNUBJKPALJNL-UHFFFAOYSA-N

Compound name

1-cyclohexyl-2-(1-methylpyrrol-2-yl)benzimidazole-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 323.1634 Da
Monoisotopic Mass: 3.1
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]+	324.170676	176.7
[M+Na]+	346.152618	184.3
[M-H]-	322.156124	182.8
[M+NH4]+	341.197223	190.5
[M+K]+	362.126558	178.7
[M+H-H2O]+	306.160660	167.3
[M+HCOO]-	368.161601	193.3
[M+CH3COO]-	382.177251	186.8
[M+Na-2H]-	344.138066	175.0
[M]+	323.16285142	175.3
[M]-	323.16394858	175.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.