CID 491118

Chembl368626

Structural Information

Molecular Formula
C18H17N3O2
SMILES
C1CCC(C1)N2C3=C(C=C(C=C3)C(=O)O)N=C2C4=CC=CC=N4
InChI
InChI=1S/C18H17N3O2/c22-18(23)12-8-9-16-15(11-12)20-17(14-7-3-4-10-19-14)21(16)13-5-1-2-6-13/h3-4,7-11,13H,1-2,5-6H2,(H,22,23)
InChIKey
DTEOMSBAXBZVCH-UHFFFAOYSA-N
Compound name
1-cyclopentyl-2-pyridin-2-ylbenzimidazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

307.13208 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.13936 170.5
[M+Na]+ 330.12130 178.7
[M-H]- 306.12480 176.8
[M+NH4]+ 325.16590 184.6
[M+K]+ 346.09524 173.1
[M+H-H2O]+ 290.12934 161.0
[M+HCOO]- 352.13028 188.8
[M+CH3COO]- 366.14593 181.2
[M+Na-2H]- 328.10675 171.0
[M]+ 307.13153 169.8
[M]- 307.13263 169.8
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

patents stripe