CID 89827

1-pentanesulfonic acid

Structural Information

Molecular Formula

C₅H₁₂O₃S

SMILES

CCCCCS(=O)(=O)O

InChI

InChI=1S/C5H12O3S/c1-2-3-4-5-9(6,7)8/h2-5H2,1H3,(H,6,7,8)

InChIKey

RJQRCOMHVBLQIH-UHFFFAOYSA-N

Compound name

pentane-1-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 32
References: 49168
Patents: 152.05072 Da
Monoisotopic Mass: 0.9
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]+	153.05800	129.7
[M+Na]+	175.03994	137.6
[M-H]-	151.04344	129.1
[M+NH4]+	170.08454	150.8
[M+K]+	191.01388	136.1
[M+H-H2O]+	135.04798	125.6
[M+HCOO]-	197.04892	146.4
[M+CH3COO]-	211.06457	169.9
[M+Na-2H]-	173.02539	133.9
[M]+	152.05017	133.2
[M]-	152.05127	133.2

Literature stripe

literature stripe

Patent stripe

patents stripe