CID 474228

2-acetyloxy-3-acetylthio-2-(acetylthiomethyl)propanoic acid

Structural Information

Molecular Formula
C10H14O6S2
SMILES
CC(=O)OC(CSC(=O)C)(CSC(=O)C)C(=O)O
InChI
InChI=1S/C10H14O6S2/c1-6(11)16-10(9(14)15,4-17-7(2)12)5-18-8(3)13/h4-5H2,1-3H3,(H,14,15)
InChIKey
SJLPODHCZRKEAC-UHFFFAOYSA-N
Compound name
2-acetyloxy-3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.0232 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.03048 163.9
[M+Na]+ 317.01242 167.8
[M-H]- 293.01592 161.7
[M+NH4]+ 312.05702 178.3
[M+K]+ 332.98636 165.7
[M+H-H2O]+ 277.02046 158.3
[M+HCOO]- 339.02140 170.0
[M+CH3COO]- 353.03705 195.2
[M+Na-2H]- 314.99787 160.9
[M]+ 294.02265 169.9
[M]- 294.02375 169.9
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.