CID 474234

2,3-di(acetylthio)propyl

Structural Information

Molecular Formula
C7H12O3S2
SMILES
CC(=O)SCC(CO)SC(=O)C
InChI
InChI=1S/C7H12O3S2/c1-5(9)11-4-7(3-8)12-6(2)10/h7-8H,3-4H2,1-2H3
InChIKey
CRICIEOPHHBCTO-UHFFFAOYSA-N
Compound name
S-(2-acetylsulfanyl-3-hydroxypropyl) ethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

208.02278 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.03006 143.6
[M+Na]+ 231.01200 149.0
[M-H]- 207.01550 142.0
[M+NH4]+ 226.05660 161.9
[M+K]+ 246.98594 146.3
[M+H-H2O]+ 191.02004 138.2
[M+HCOO]- 253.02098 151.9
[M+CH3COO]- 267.03663 181.6
[M+Na-2H]- 228.99745 140.8
[M]+ 208.02223 146.8
[M]- 208.02333 146.8
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.