CID 491108

Chembl362058

Structural Information

Molecular Formula
C18H18N2O3
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)O)N=C2C4=CC=CO4
InChI
InChI=1S/C18H18N2O3/c21-18(22)12-8-9-15-14(11-12)19-17(16-7-4-10-23-16)20(15)13-5-2-1-3-6-13/h4,7-11,13H,1-3,5-6H2,(H,21,22)
InChIKey
BSEORECYWNMMOB-UHFFFAOYSA-N
Compound name
1-cyclohexyl-2-(furan-2-yl)benzimidazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

310.13174 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.139016 170.1
[M+Na]+ 333.120958 177.4
[M-H]- 309.124464 178.0
[M+NH4]+ 328.165563 184.1
[M+K]+ 349.094898 173.7
[M+H-H2O]+ 293.129000 161.8
[M+HCOO]- 355.129941 187.6
[M+CH3COO]- 369.145591 181.0
[M+Na-2H]- 331.106406 170.3
[M]+ 310.13119142 169.5
[M]- 310.13228858 169.5
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.