CID 43444465

2-(2-methylpropane-2-sulfonyl)acetic acid

Structural Information

Molecular Formula

C₆H₁₂O₄S

SMILES

CC(C)(C)S(=O)(=O)CC(=O)O

InChI

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

InChIKey

KFJMFIWWEMGNQI-UHFFFAOYSA-N

Compound name

2-tert-butylsulfonylacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
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]+	181.052896	135.6
[M+Na]+	203.034838	143.4
[M-H]-	179.038344	135.1
[M+NH4]+	198.079443	155.5
[M+K]+	219.008778	142.4
[M+H-H2O]+	163.042880	131.9
[M+HCOO]-	225.043821	149.9
[M+CH3COO]-	239.059471	174.6
[M+Na-2H]-	201.020286	139.5
[M]+	180.04507142	139.0
[M]-	180.04616858	139.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe