CID 12424891

Methyl 4-methanesulfonylbutanoate

Structural Information

Molecular Formula

C₆H₁₂O₄S

SMILES

COC(=O)CCCS(=O)(=O)C

InChI

InChI=1S/C6H12O4S/c1-10-6(7)4-3-5-11(2,8)9/h3-5H2,1-2H3

InChIKey

AXBHSQJTKHWHLX-UHFFFAOYSA-N

Compound name

methyl 4-methylsulfonylbutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 32
Patents: 180.04562 Da
Monoisotopic Mass: -0.2
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]+	181.05290	135.4
[M+Na]+	203.03484	143.3
[M-H]-	179.03834	136.1
[M+NH4]+	198.07944	156.0
[M+K]+	219.00878	142.8
[M+H-H2O]+	163.04288	130.9
[M+HCOO]-	225.04382	152.7
[M+CH3COO]-	239.05947	176.8
[M+Na-2H]-	201.02029	138.7
[M]+	180.04507	141.3
[M]-	180.04617	141.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe