CID 22142344

3-methanesulfonyl-2-methylpropanoic acid

Structural Information

Molecular Formula

C₅H₁₀O₄S

SMILES

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

InChI

InChI=1S/C5H10O4S/c1-4(5(6)7)3-10(2,8)9/h4H,3H2,1-2H3,(H,6,7)

InChIKey

AUWZNFBJMNOSEW-UHFFFAOYSA-N

Compound name

2-methyl-3-methylsulfonylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 196
Patents: 166.02998 Da
Monoisotopic Mass: -0.3
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	134.7
[M+Na]+	189.01920	142.3
[M+NH4]+	184.06380	140.5
[M+K]+	204.99314	138.5
[M-H]-	165.02270	131.0
[M+Na-2H]-	187.00465	135.3
[M]+	166.02943	134.8
[M]-	166.03053	134.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe