CID 85972

16199-74-9

Structural Information

Molecular Formula

C₁₂H₁₆O₂S

SMILES

C1CCC(CC1)C(C2=CSC=C2)C(=O)O

InChI

InChI=1S/C12H16O2S/c13-12(14)11(10-6-7-15-8-10)9-4-2-1-3-5-9/h6-9,11H,1-5H2,(H,13,14)

InChIKey

OEEPFYFKBOUIEZ-UHFFFAOYSA-N

Compound name

2-cyclohexyl-2-thiophen-3-ylacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 12
Patents: 224.0871 Da
Monoisotopic Mass: 3.8
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]+	225.094376	152.2
[M+Na]+	247.076318	156.1
[M-H]-	223.079824	156.7
[M+NH4]+	242.120923	171.3
[M+K]+	263.050258	153.4
[M+H-H2O]+	207.084360	146.3
[M+HCOO]-	269.085301	165.7
[M+CH3COO]-	283.100951	183.1
[M+Na-2H]-	245.061766	150.1
[M]+	224.08655142	148.7
[M]-	224.08764858	148.7

Literature stripe

literature stripe

Patent stripe

patents stripe