CID 406989

3-methyl-1-butanesulfonic acid

Structural Information

Molecular Formula

C₅H₁₂O₃S

SMILES

CC(C)CCS(=O)(=O)O

InChI

InChI=1S/C5H12O3S/c1-5(2)3-4-9(6,7)8/h5H,3-4H2,1-2H3,(H,6,7,8)

InChIKey

HYZYOKHLDUXUQK-UHFFFAOYSA-N

Compound name

3-methylbutane-1-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 581
Patents: 152.05072 Da
Monoisotopic Mass: 0.8
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	132.3
[M+Na]+	175.03994	140.7
[M+NH4]+	170.08454	139.1
[M+K]+	191.01388	135.7
[M-H]-	151.04344	129.6
[M+Na-2H]-	173.02539	133.8
[M]+	152.05017	132.9
[M]-	152.05127	132.9

Literature stripe

literature stripe

Patent stripe

patents stripe