CID 100935

59051-95-5

Structural Information

Molecular Formula
C12H18O6S2
SMILES
CC(=O)OC(CSC(=O)C)C(CSC(=O)C)OC(=O)C
InChI
InChI=1S/C12H18O6S2/c1-7(13)17-11(5-19-9(3)15)12(18-8(2)14)6-20-10(4)16/h11-12H,5-6H2,1-4H3
InChIKey
ZAXMKKSKBGKALJ-UHFFFAOYSA-N
Compound name
[3-acetyloxy-1,4-bis(acetylsulfanyl)butan-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

13
References

7
Patents

322.05447 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.06175 172.7
[M+Na]+ 345.04369 176.5
[M+NH4]+ 340.08829 176.1
[M+K]+ 361.01763 172.4
[M-H]- 321.04719 167.8
[M+Na-2H]- 343.02914 169.8
[M]+ 322.05392 172.1
[M]- 322.05502 172.1
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