CID 203868

4-hydroxy-5-(methylsulfonyl)valeric acid

Structural Information

Molecular Formula

C₆H₁₂O₅S

SMILES

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

InChI

InChI=1S/C6H12O5S/c1-12(10,11)4-5(7)2-3-6(8)9/h5,7H,2-4H2,1H3,(H,8,9)

InChIKey

ZFUNJAJBEYETFA-UHFFFAOYSA-N

Compound name

4-hydroxy-5-methylsulfonylpentanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 196.04054 Da
Monoisotopic Mass: -1.2
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]+	197.04782	139.2
[M+Na]+	219.02976	145.5
[M-H]-	195.03326	136.7
[M+NH4]+	214.07436	157.2
[M+K]+	235.00370	144.1
[M+H-H2O]+	179.03780	134.7
[M+HCOO]-	241.03874	152.6
[M+CH3COO]-	255.05439	175.3
[M+Na-2H]-	217.01521	140.6
[M]+	196.03999	142.0
[M]-	196.04109	142.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe