CID 132342169

3-methanesulfinylcyclohexan-1-ol

Structural Information

Molecular Formula

C₇H₁₄O₂S

SMILES

CS(=O)C1CCCC(C1)O

InChI

InChI=1S/C7H14O2S/c1-10(9)7-4-2-3-6(8)5-7/h6-8H,2-5H2,1H3

InChIKey

LTNJLPVPZKRFBD-UHFFFAOYSA-N

Compound name

3-methylsulfinylcyclohexan-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 162.07146 Da
Monoisotopic Mass: -0.1
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]+	163.078736	132.8
[M+Na]+	185.060678	138.4
[M-H]-	161.064184	134.7
[M+NH4]+	180.105283	153.3
[M+K]+	201.034618	136.7
[M+H-H2O]+	145.068720	127.9
[M+HCOO]-	207.069661	146.4
[M+CH3COO]-	221.085311	172.8
[M+Na-2H]-	183.046126	133.5
[M]+	162.07091142	130.0
[M]-	162.07200858	130.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.