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 171.8
[M+Na]+ 345.04369 174.6
[M-H]- 321.04719 170.6
[M+NH4]+ 340.08829 185.6
[M+K]+ 361.01763 173.4
[M+H-H2O]+ 305.05173 165.3
[M+HCOO]- 367.05267 178.0
[M+CH3COO]- 381.06832 204.3
[M+Na-2H]- 343.02914 165.4
[M]+ 322.05392 179.6
[M]- 322.05502 179.6
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