CID 513907

Chembl177701

Structural Information

Molecular Formula
C17H20N2O4
SMILES
CCOC(=O)C1=NC2=C(N1C3CCCCC3)C=CC(=C2)C(=O)O
InChI
InChI=1S/C17H20N2O4/c1-2-23-17(22)15-18-13-10-11(16(20)21)8-9-14(13)19(15)12-6-4-3-5-7-12/h8-10,12H,2-7H2,1H3,(H,20,21)
InChIKey
KTULNLGMGJNZPH-UHFFFAOYSA-N
Compound name
1-cyclohexyl-2-ethoxycarbonylbenzimidazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

316.1423 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.14958 172.8
[M+Na]+ 339.13152 179.1
[M-H]- 315.13502 176.2
[M+NH4]+ 334.17612 186.3
[M+K]+ 355.10546 175.5
[M+H-H2O]+ 299.13956 164.3
[M+HCOO]- 361.14050 188.8
[M+CH3COO]- 375.15615 203.5
[M+Na-2H]- 337.11697 172.9
[M]+ 316.14175 172.9
[M]- 316.14285 172.9
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.