CID 513898

Chembl175762

Structural Information

Molecular Formula
C18H19N3O2
SMILES
CCC(CC)N1C2=C(C=C(C=C2)C(=O)O)N=C1C3=CC=CC=N3
InChI
InChI=1S/C18H19N3O2/c1-3-13(4-2)21-16-9-8-12(18(22)23)11-15(16)20-17(21)14-7-5-6-10-19-14/h5-11,13H,3-4H2,1-2H3,(H,22,23)
InChIKey
WSGJQQFNIJXHJR-UHFFFAOYSA-N
Compound name
1-pentan-3-yl-2-pyridin-2-ylbenzimidazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

309.14774 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.15502 173.7
[M+Na]+ 332.13696 182.6
[M-H]- 308.14046 176.8
[M+NH4]+ 327.18156 186.5
[M+K]+ 348.11090 177.2
[M+H-H2O]+ 292.14500 164.3
[M+HCOO]- 354.14594 191.7
[M+CH3COO]- 368.16159 205.3
[M+Na-2H]- 330.12241 176.0
[M]+ 309.14719 176.9
[M]- 309.14829 176.9
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.