CID 491110

Chembl434136

Structural Information

Molecular Formula
C17H17N3O2S
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)O)N=C2C4=NC=CS4
InChI
InChI=1S/C17H17N3O2S/c21-17(22)11-6-7-14-13(10-11)19-15(16-18-8-9-23-16)20(14)12-4-2-1-3-5-12/h6-10,12H,1-5H2,(H,21,22)
InChIKey
SHEQDBGYWPOKSA-UHFFFAOYSA-N
Compound name
1-cyclohexyl-2-(1,3-thiazol-2-yl)benzimidazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

327.10416 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.11144 174.4
[M+Na]+ 350.09338 183.2
[M-H]- 326.09688 180.9
[M+NH4]+ 345.13798 188.9
[M+K]+ 366.06732 177.9
[M+H-H2O]+ 310.10142 166.6
[M+HCOO]- 372.10236 187.4
[M+CH3COO]- 386.11801 184.9
[M+Na-2H]- 348.07883 172.3
[M]+ 327.10361 175.0
[M]- 327.10471 175.0
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.