CID 474237

2,3-bis(acetylsulfanyl)propyl benzoate

Structural Information

Molecular Formula
C14H16O4S2
SMILES
CC(=O)SCC(COC(=O)C1=CC=CC=C1)SC(=O)C
InChI
InChI=1S/C14H16O4S2/c1-10(15)19-9-13(20-11(2)16)8-18-14(17)12-6-4-3-5-7-12/h3-7,13H,8-9H2,1-2H3
InChIKey
FZWKACVATFYCAM-UHFFFAOYSA-N
Compound name
2,3-bis(acetylsulfanyl)propyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.049 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.05628 170.5
[M+Na]+ 335.03822 174.9
[M-H]- 311.04172 172.9
[M+NH4]+ 330.08282 185.1
[M+K]+ 351.01216 171.4
[M+H-H2O]+ 295.04626 163.5
[M+HCOO]- 357.04720 179.5
[M+CH3COO]- 371.06285 201.4
[M+Na-2H]- 333.02367 167.2
[M]+ 312.04845 175.9
[M]- 312.04955 175.9
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.