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
2
Annotation Hits

0
References

860
Patents

152.05072 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.05800 129.6
[M+Na]+ 175.03994 137.2
[M-H]- 151.04344 128.9
[M+NH4]+ 170.08454 150.6
[M+K]+ 191.01388 136.1
[M+H-H2O]+ 135.04798 125.5
[M+HCOO]- 197.04892 145.2
[M+CH3COO]- 211.06457 170.7
[M+Na-2H]- 173.02539 132.7
[M]+ 152.05017 132.4
[M]- 152.05127 132.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe