CID 119386

Mtses cpd

Structural Information

Molecular Formula
C3H8O5S3
SMILES
CSS(=O)(=O)CCS(=O)(=O)O
InChI
InChI=1S/C3H8O5S3/c1-9-11(7,8)3-2-10(4,5)6/h2-3H2,1H3,(H,4,5,6)
InChIKey
ZMOPAJVWPIEFKK-UHFFFAOYSA-N
Compound name
2-methylsulfanylsulfonylethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

86
References

51
Patents

219.95338 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.960656 145.3
[M+Na]+ 242.942598 152.7
[M-H]- 218.946104 143.1
[M+NH4]+ 237.987203 162.2
[M+K]+ 258.916538 147.3
[M+H-H2O]+ 202.950640 140.1
[M+HCOO]- 264.951581 149.7
[M+CH3COO]- 278.967231 178.0
[M+Na-2H]- 240.928046 147.8
[M]+ 219.95283142 148.0
[M]- 219.95392858 148.0
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.