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]+ 311.13902 170.1
[M+Na]+ 333.12096 177.4
[M-H]- 309.12446 178.0
[M+NH4]+ 328.16556 184.1
[M+K]+ 349.09490 173.7
[M+H-H2O]+ 293.12900 161.8
[M+HCOO]- 355.12994 187.6
[M+CH3COO]- 369.14559 181.0
[M+Na-2H]- 331.10641 170.3
[M]+ 310.13119 169.5
[M]- 310.13229 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.