CID 820724

1-(thiophen-2-yl)cyclohexane-1-carboxylic acid

Structural Information

Molecular Formula
C11H14O2S
SMILES
C1CCC(CC1)(C2=CC=CS2)C(=O)O
InChI
InChI=1S/C11H14O2S/c12-10(13)11(6-2-1-3-7-11)9-5-4-8-14-9/h4-5,8H,1-3,6-7H2,(H,12,13)
InChIKey
TVJXMYFENIHEOZ-UHFFFAOYSA-N
Compound name
1-thiophen-2-ylcyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

210.07146 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.07874 147.5
[M+Na]+ 233.06068 153.1
[M-H]- 209.06418 152.4
[M+NH4]+ 228.10528 169.3
[M+K]+ 249.03462 150.3
[M+H-H2O]+ 193.06872 142.4
[M+HCOO]- 255.06966 162.4
[M+CH3COO]- 269.08531 178.8
[M+Na-2H]- 231.04613 148.4
[M]+ 210.07091 144.6
[M]- 210.07201 144.6
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

patents stripe