CID 24710331

3-(2-methylpropanesulfonyl)propanoic acid

Structural Information

Molecular Formula

C₇H₁₄O₄S

SMILES

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

InChI

InChI=1S/C7H14O4S/c1-6(2)5-12(10,11)4-3-7(8)9/h6H,3-5H2,1-2H3,(H,8,9)

InChIKey

XJLPWYIJJYRDRS-UHFFFAOYSA-N

Compound name

3-(2-methylpropylsulfonyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 194.06128 Da
Monoisotopic Mass: 0.4
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]+	195.06856	143.1
[M+Na]+	217.05050	150.3
[M+NH4]+	212.09510	148.5
[M+K]+	233.02444	146.1
[M-H]-	193.05400	139.3
[M+Na-2H]-	215.03595	143.2
[M]+	194.06073	143.1
[M]-	194.06183	143.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe