CID 3016389

Sodium 1-hydroxypentanesulphonate

Structural Information

Molecular Formula

C₅H₁₂O₄S

SMILES

CCCCC(O)S(=O)(=O)O

InChI

InChI=1S/C5H12O4S/c1-2-3-4-5(6)10(7,8)9/h5-6H,2-4H2,1H3,(H,7,8,9)

InChIKey

HMNSMIMSYANZNA-UHFFFAOYSA-N

Compound name

1-hydroxypentane-1-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 75
Patents: 168.04562 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]+	169.052896	133.3
[M+Na]+	191.034838	140.3
[M-H]-	167.038344	131.1
[M+NH4]+	186.079443	152.8
[M+K]+	207.008778	138.7
[M+H-H2O]+	151.042880	129.2
[M+HCOO]-	213.043821	147.7
[M+CH3COO]-	227.059471	170.2
[M+Na-2H]-	189.020286	136.1
[M]+	168.04507142	135.7
[M]-	168.04616858	135.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe