CID 58812756

626238-23-1

Structural Information

Molecular Formula

C₁₀H₁₈O₅S

SMILES

CCOC(=O)C1CCC(CC1)OS(=O)(=O)C

InChI

InChI=1S/C10H18O5S/c1-3-14-10(11)8-4-6-9(7-5-8)15-16(2,12)13/h8-9H,3-7H2,1-2H3

InChIKey

ILPLJIXVYSSTFO-UHFFFAOYSA-N

Compound name

ethyl 4-methylsulfonyloxycyclohexane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 162
Patents: 250.0875 Da
Monoisotopic Mass: 1.1
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]+	251.09478	153.3
[M+Na]+	273.07672	158.5
[M-H]-	249.08022	156.1
[M+NH4]+	268.12132	170.6
[M+K]+	289.05066	157.7
[M+H-H2O]+	233.08476	147.7
[M+HCOO]-	295.08570	167.0
[M+CH3COO]-	309.10135	188.7
[M+Na-2H]-	271.06217	154.5
[M]+	250.08695	155.9
[M]-	250.08805	155.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe