CID 491105

Chembl176593

Structural Information

Molecular Formula
C19H20N2O2S
SMILES
CC1=CC=C(S1)C2=NC3=C(N2C4CCCCC4)C=CC(=C3)C(=O)O
InChI
InChI=1S/C19H20N2O2S/c1-12-7-10-17(24-12)18-20-15-11-13(19(22)23)8-9-16(15)21(18)14-5-3-2-4-6-14/h7-11,14H,2-6H2,1H3,(H,22,23)
InChIKey
XWSZNWDVKNTVNC-UHFFFAOYSA-N
Compound name
1-cyclohexyl-2-(5-methylthiophen-2-yl)benzimidazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

340.12454 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.13182 179.9
[M+Na]+ 363.11376 188.6
[M-H]- 339.11726 187.8
[M+NH4]+ 358.15836 195.5
[M+K]+ 379.08770 183.0
[M+H-H2O]+ 323.12180 172.9
[M+HCOO]- 385.12274 193.5
[M+CH3COO]- 399.13839 190.6
[M+Na-2H]- 361.09921 176.3
[M]+ 340.12399 181.1
[M]- 340.12509 181.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.