CID 42924

2,3-bis(acetylsulfanyl)propyl acetate

Structural Information

Molecular Formula
C9H14O4S2
SMILES
CC(=O)OCC(CSC(=O)C)SC(=O)C
InChI
InChI=1S/C9H14O4S2/c1-6(10)13-4-9(15-8(3)12)5-14-7(2)11/h9H,4-5H2,1-3H3
InChIKey
MPXDRBQHZCUXHZ-UHFFFAOYSA-N
Compound name
2,3-bis(acetylsulfanyl)propyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.03336 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.04064 154.3
[M+Na]+ 273.02258 159.2
[M-H]- 249.02608 153.9
[M+NH4]+ 268.06718 171.5
[M+K]+ 288.99652 157.3
[M+H-H2O]+ 233.03062 148.4
[M+HCOO]- 295.03156 162.9
[M+CH3COO]- 309.04721 191.3
[M+Na-2H]- 271.00803 150.4
[M]+ 250.03281 160.2
[M]- 250.03391 160.2
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

patents stripe