CID 119028472

Methyl 1-(chlorosulfonyl)cyclohexanecarboxylate

Structural Information

Molecular Formula

C₈H₁₃ClO₄S

SMILES

COC(=O)C1(CCCCC1)S(=O)(=O)Cl

InChI

InChI=1S/C8H13ClO4S/c1-13-7(10)8(14(9,11)12)5-3-2-4-6-8/h2-6H2,1H3

InChIKey

OMHMGWLPIWVEGR-UHFFFAOYSA-N

Compound name

methyl 1-chlorosulfonylcyclohexane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 240.02231 Da
Monoisotopic Mass: 1.9
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]+	241.029586	146.2
[M+Na]+	263.011528	153.1
[M-H]-	239.015034	149.6
[M+NH4]+	258.056133	166.8
[M+K]+	278.985468	150.8
[M+H-H2O]+	223.019570	143.2
[M+HCOO]-	285.020511	156.0
[M+CH3COO]-	299.036161	182.7
[M+Na-2H]-	260.996976	150.2
[M]+	240.02176142	148.6
[M]-	240.02285858	148.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.