CID 71623346

846038-01-5

Structural Information

Molecular Formula

C₇H₁₄O₅S

SMILES

CC(C)(COS(=O)(=O)C)C(=O)OC

InChI

InChI=1S/C7H14O5S/c1-7(2,6(8)11-3)5-12-13(4,9)10/h5H2,1-4H3

InChIKey

YJKAGBQHXWNQHZ-UHFFFAOYSA-N

Compound name

methyl 2,2-dimethyl-3-methylsulfonyloxypropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 69
Patents: 210.0562 Da
Monoisotopic Mass: 0.4
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]+	211.063476	142.5
[M+Na]+	233.045418	150.1
[M-H]-	209.048924	143.2
[M+NH4]+	228.090023	161.8
[M+K]+	249.019358	150.3
[M+H-H2O]+	193.053460	138.2
[M+HCOO]-	255.054401	158.2
[M+CH3COO]-	269.070051	182.3
[M+Na-2H]-	231.030866	146.7
[M]+	210.05565142	149.6
[M]-	210.05674858	149.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe