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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.17068 176.7
[M+Na]+ 346.15262 184.3
[M-H]- 322.15612 182.8
[M+NH4]+ 341.19722 190.5
[M+K]+ 362.12656 178.7
[M+H-H2O]+ 306.16066 167.3
[M+HCOO]- 368.16160 193.3
[M+CH3COO]- 382.17725 186.8
[M+Na-2H]- 344.13807 175.0
[M]+ 323.16285 175.3
[M]- 323.16395 175.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.