CID 199084

3680-05-5

Structural Information

Molecular Formula

C₅H₁₀O₃S

SMILES

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

InChI

InChI=1S/C5H10O3S/c1-5(2,4(6)7)9(3)8/h1-3H3,(H,6,7)

InChIKey

HHHMVNNQYMVCJA-UHFFFAOYSA-N

Compound name

2-methyl-2-methylsulfinylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 150.03506 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]+	151.04234	128.7
[M+Na]+	173.02428	136.0
[M-H]-	149.02778	128.1
[M+NH4]+	168.06888	149.6
[M+K]+	188.99822	135.5
[M+H-H2O]+	133.03232	124.7
[M+HCOO]-	195.03326	143.3
[M+CH3COO]-	209.04891	171.5
[M+Na-2H]-	171.00973	130.7
[M]+	150.03451	130.9
[M]-	150.03561	130.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe