CID 23505296

Schembl284679

Structural Information

Molecular Formula

C₁₂H₂₂O₄S

SMILES

C1CC(CCC1O)S(=O)(=O)C2CCC(CC2)O

InChI

InChI=1S/C12H22O4S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h9-14H,1-8H2

InChIKey

KJYXWNPAZCIVSW-UHFFFAOYSA-N

Compound name

4-(4-hydroxycyclohexyl)sulfonylcyclohexan-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 229
Patents: 262.12387 Da
Monoisotopic Mass: 0.9
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]+	263.131146	158.5
[M+Na]+	285.113088	161.3
[M-H]-	261.116594	160.8
[M+NH4]+	280.157693	173.7
[M+K]+	301.087028	158.0
[M+H-H2O]+	245.121130	152.9
[M+HCOO]-	307.122071	166.4
[M+CH3COO]-	321.137721	186.6
[M+Na-2H]-	283.098536	158.0
[M]+	262.12332142	151.8
[M]-	262.12441858	151.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe