CID 491095

2-(4-cyanophenyl)-1-cyclohexyl-benzimidazole-5-carboxylic acid

Structural Information

Molecular Formula
C21H19N3O2
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)O)N=C2C4=CC=C(C=C4)C#N
InChI
InChI=1S/C21H19N3O2/c22-13-14-6-8-15(9-7-14)20-23-18-12-16(21(25)26)10-11-19(18)24(20)17-4-2-1-3-5-17/h6-12,17H,1-5H2,(H,25,26)
InChIKey
PDNOAOGGUPSPQT-UHFFFAOYSA-N
Compound name
2-(4-cyanophenyl)-1-cyclohexylbenzimidazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.14774 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.15502 185.6
[M+Na]+ 368.13696 195.1
[M-H]- 344.14046 189.6
[M+NH4]+ 363.18156 195.9
[M+K]+ 384.11090 185.3
[M+H-H2O]+ 328.14500 169.0
[M+HCOO]- 390.14594 198.3
[M+CH3COO]- 404.16159 193.1
[M+Na-2H]- 366.12241 185.2
[M]+ 345.14719 177.8
[M]- 345.14829 177.8
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.