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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	328.111436	174.4
[M+Na]+	350.093378	183.2
[M-H]-	326.096884	180.9
[M+NH4]+	345.137983	188.9
[M+K]+	366.067318	177.9
[M+H-H2O]+	310.101420	166.6
[M+HCOO]-	372.102361	187.4
[M+CH3COO]-	386.118011	184.9
[M+Na-2H]-	348.078826	172.3
[M]+	327.10361142	175.0
[M]-	327.10470858	175.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.