CID 474225

3-acetylthio-1-(acetylthiomethyl)propyl acetate

Structural Information

Molecular Formula
C10H16O4S2
SMILES
CC(=O)OC(CCSC(=O)C)CSC(=O)C
InChI
InChI=1S/C10H16O4S2/c1-7(11)14-10(6-16-9(3)13)4-5-15-8(2)12/h10H,4-6H2,1-3H3
InChIKey
XOQFTOVUPGFYSX-UHFFFAOYSA-N
Compound name
1,4-bis(acetylsulfanyl)butan-2-yl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

264.049 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.05628 158.6
[M+Na]+ 287.03822 163.1
[M-H]- 263.04172 158.0
[M+NH4]+ 282.08282 175.3
[M+K]+ 303.01216 161.0
[M+H-H2O]+ 247.04626 152.6
[M+HCOO]- 309.04720 166.9
[M+CH3COO]- 323.06285 194.2
[M+Na-2H]- 285.02367 154.3
[M]+ 264.04845 164.9
[M]- 264.04955 164.9
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.