CID 5744053

Methyl 3-(methylsulfonyl)propanoate

Structural Information

Molecular Formula

C₅H₁₀O₄S

SMILES

COC(=O)CCS(=O)(=O)C

InChI

InChI=1S/C5H10O4S/c1-9-5(6)3-4-10(2,7)8/h3-4H2,1-2H3

InChIKey

GQHBXCVAMSARRD-UHFFFAOYSA-N

Compound name

methyl 3-methylsulfonylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 33
Patents: 166.02998 Da
Monoisotopic Mass: -0.6
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]+	167.03726	134.8
[M+Na]+	189.01920	143.4
[M+NH4]+	184.06380	141.1
[M+K]+	204.99314	138.4
[M-H]-	165.02270	131.9
[M+Na-2H]-	187.00465	136.3
[M]+	166.02943	135.3
[M]-	166.03053	135.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe