CID 443231

2-oxopropyl-com

Structural Information

Molecular Formula
C5H10O4S2
SMILES
CC(=O)CSCCS(=O)(=O)O
InChI
InChI=1S/C5H10O4S2/c1-5(6)4-10-2-3-11(7,8)9/h2-4H2,1H3,(H,7,8,9)
InChIKey
CRNXHFXAXBWIRH-UHFFFAOYSA-N
Compound name
2-(2-oxopropylsulfanyl)ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

43
Patents

198.00204 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.00932 139.1
[M+Na]+ 220.99126 146.2
[M-H]- 196.99476 137.8
[M+NH4]+ 216.03586 157.8
[M+K]+ 236.96520 143.1
[M+H-H2O]+ 180.99930 134.2
[M+HCOO]- 243.00024 149.1
[M+CH3COO]- 257.01589 176.9
[M+Na-2H]- 218.97671 140.1
[M]+ 198.00149 143.1
[M]- 198.00259 143.1
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.