CID 458308

1-methylsulfonylpropane-2-sulfinic acid

Structural Information

Molecular Formula
C4H10O4S2
SMILES
CC(CS(=O)(=O)C)S(=O)O
InChI
InChI=1S/C4H10O4S2/c1-4(9(5)6)3-10(2,7)8/h4H,3H2,1-2H3,(H,5,6)
InChIKey
IPYSRCHDGGRZQT-UHFFFAOYSA-N
Compound name
1-methylsulfonylpropane-2-sulfinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

186.00204 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.00932 134.9
[M+Na]+ 208.99126 141.9
[M-H]- 184.99476 133.7
[M+NH4]+ 204.03586 153.9
[M+K]+ 224.96520 139.6
[M+H-H2O]+ 168.99930 130.2
[M+HCOO]- 231.00024 144.0
[M+CH3COO]- 245.01589 174.9
[M+Na-2H]- 206.97671 135.3
[M]+ 186.00149 137.9
[M]- 186.00259 137.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.