CID 513909

Chembl174838

Structural Information

Molecular Formula
C19H19N3O2
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)O)N=C2C4=CN=CC=C4
InChI
InChI=1S/C19H19N3O2/c23-19(24)13-8-9-17-16(11-13)21-18(14-5-4-10-20-12-14)22(17)15-6-2-1-3-7-15/h4-5,8-12,15H,1-3,6-7H2,(H,23,24)
InChIKey
VWPMOWBTEWHDCX-UHFFFAOYSA-N
Compound name
1-cyclohexyl-2-pyridin-3-ylbenzimidazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

321.14774 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.155016 175.5
[M+Na]+ 344.136958 182.3
[M-H]- 320.140464 180.7
[M+NH4]+ 339.181563 186.9
[M+K]+ 360.110898 176.1
[M+H-H2O]+ 304.145000 164.7
[M+HCOO]- 366.145941 191.0
[M+CH3COO]- 380.161591 184.8
[M+Na-2H]- 342.122406 177.5
[M]+ 321.14719142 172.5
[M]- 321.14828858 172.5
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.