CID 220247

3-methanesulfonyl-2,2-dimethylpropanoic acid

Structural Information

Molecular Formula

C₆H₁₂O₄S

SMILES

CC(C)(CS(=O)(=O)C)C(=O)O

InChI

InChI=1S/C6H12O4S/c1-6(2,5(7)8)4-11(3,9)10/h4H2,1-3H3,(H,7,8)

InChIKey

FHYVGPXHEONOBH-UHFFFAOYSA-N

Compound name

2,2-dimethyl-3-methylsulfonylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 180.04562 Da
Monoisotopic Mass: 0.0
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]+	181.052896	135.4
[M+Na]+	203.034838	143.1
[M-H]-	179.038344	134.8
[M+NH4]+	198.079443	155.2
[M+K]+	219.008778	142.1
[M+H-H2O]+	163.042880	131.7
[M+HCOO]-	225.043821	149.7
[M+CH3COO]-	239.059471	175.2
[M+Na-2H]-	201.020286	139.3
[M]+	180.04507142	138.9
[M]-	180.04616858	138.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe