CID 491094

Chembl174542

Structural Information

Molecular Formula
C20H21N3O2
SMILES
CC1CCCCC1N2C3=C(C=C(C=C3)C(=O)O)N=C2C4=CC=CC=N4
InChI
InChI=1S/C20H21N3O2/c1-13-6-2-3-8-17(13)23-18-10-9-14(20(24)25)12-16(18)22-19(23)15-7-4-5-11-21-15/h4-5,7,9-13,17H,2-3,6,8H2,1H3,(H,24,25)
InChIKey
FAKPTXJWURCYDX-UHFFFAOYSA-N
Compound name
1-(2-methylcyclohexyl)-2-pyridin-2-ylbenzimidazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

335.1634 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.17068 180.6
[M+Na]+ 358.15262 188.0
[M-H]- 334.15612 186.0
[M+NH4]+ 353.19722 191.8
[M+K]+ 374.12656 181.5
[M+H-H2O]+ 318.16066 169.9
[M+HCOO]- 380.16160 195.8
[M+CH3COO]- 394.17725 189.9
[M+Na-2H]- 356.13807 181.3
[M]+ 335.16285 178.5
[M]- 335.16395 178.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.