CID 491103

Chembl174629

Structural Information

Molecular Formula
C18H18N2O2S
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)O)N=C2C4=CC=CS4
InChI
InChI=1S/C18H18N2O2S/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
RGWUXXSYHHASOS-UHFFFAOYSA-N
Compound name
1-cyclohexyl-2-thiophen-2-ylbenzimidazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

326.1089 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.11618 175.2
[M+Na]+ 349.09812 183.6
[M-H]- 325.10162 182.9
[M+NH4]+ 344.14272 191.1
[M+K]+ 365.07206 178.2
[M+H-H2O]+ 309.10616 168.1
[M+HCOO]- 371.10710 189.2
[M+CH3COO]- 385.12275 186.0
[M+Na-2H]- 347.08357 172.8
[M]+ 326.10835 175.7
[M]- 326.10945 175.7
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.