CID 17866982

148928-08-9

Structural Information

Molecular Formula

C₅H₁₀O₄S

SMILES

CS(=O)(=O)CCCC(=O)O

InChI

InChI=1S/C5H10O4S/c1-10(8,9)4-2-3-5(6)7/h2-4H2,1H3,(H,6,7)

InChIKey

MLSTZXHMLRSZBD-UHFFFAOYSA-N

Compound name

4-methylsulfonylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 218
Patents: 166.02998 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]+	167.037256	131.5
[M+Na]+	189.019198	139.2
[M-H]-	165.022704	130.8
[M+NH4]+	184.063803	151.7
[M+K]+	204.993138	137.9
[M+H-H2O]+	149.027240	127.2
[M+HCOO]-	211.028181	147.5
[M+CH3COO]-	225.043831	171.8
[M+Na-2H]-	187.004646	134.7
[M]+	166.02943142	135.0
[M]-	166.03052858	135.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe