CID 84009764

4-(ethylsulfanyl)cyclohexane-1-carboxylic acid

Structural Information

Molecular Formula

C₉H₁₆O₂S

SMILES

CCSC1CCC(CC1)C(=O)O

InChI

InChI=1S/C9H16O2S/c1-2-12-8-5-3-7(4-6-8)9(10)11/h7-8H,2-6H2,1H3,(H,10,11)

InChIKey

FQQYRTYZYYKJNU-UHFFFAOYSA-N

Compound name

4-ethylsulfanylcyclohexane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 188.0871 Da
Monoisotopic Mass: 2.0
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]+	189.09438	141.3
[M+Na]+	211.07632	146.0
[M-H]-	187.07982	142.8
[M+NH4]+	206.12092	160.6
[M+K]+	227.05026	143.8
[M+H-H2O]+	171.08436	136.0
[M+HCOO]-	233.08530	154.2
[M+CH3COO]-	247.10095	178.8
[M+Na-2H]-	209.06177	141.0
[M]+	188.08655	139.2
[M]-	188.08765	139.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe