CID 24701506

2-(propane-1-sulfonyl)propanoic acid

Structural Information

Molecular Formula

C₆H₁₂O₄S

SMILES

CCCS(=O)(=O)C(C)C(=O)O

InChI

InChI=1S/C6H12O4S/c1-3-4-11(9,10)5(2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)

InChIKey

MRNYYZAKYTZNIZ-UHFFFAOYSA-N

Compound name

2-propylsulfonylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 180.04562 Da
Monoisotopic Mass: 0.5
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	135.5
[M+Na]+	203.034838	142.6
[M-H]-	179.038344	134.7
[M+NH4]+	198.079443	155.1
[M+K]+	219.008778	141.6
[M+H-H2O]+	163.042880	131.2
[M+HCOO]-	225.043821	150.3
[M+CH3COO]-	239.059471	175.7
[M+Na-2H]-	201.020286	137.3
[M]+	180.04507142	138.9
[M]-	180.04616858	138.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe