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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.