CID 44146415

85005-67-0

Structural Information

Molecular Formula
C13H24O4S2
SMILES
CC(C)COC(=O)CSCSCC(=O)OCC(C)C
InChI
InChI=1S/C13H24O4S2/c1-10(2)5-16-12(14)7-18-9-19-8-13(15)17-6-11(3)4/h10-11H,5-9H2,1-4H3
InChIKey
JTRYLXWWGAXJJN-UHFFFAOYSA-N
Compound name
2-methylpropyl 2-[[2-(2-methylpropoxy)-2-oxoethyl]sulfanylmethylsulfanyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.1116 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.118876 172.3
[M+Na]+ 331.100818 175.1
[M-H]- 307.104324 171.0
[M+NH4]+ 326.145423 187.2
[M+K]+ 347.074758 172.9
[M+H-H2O]+ 291.108860 165.6
[M+HCOO]- 353.109801 179.5
[M+CH3COO]- 367.125451 204.4
[M+Na-2H]- 329.086266 166.7
[M]+ 308.11105142 180.4
[M]- 308.11214858 180.4
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.