CID 382344

Nsc669813

Structural Information

Molecular Formula
C13H24O4S2
SMILES
CCOC(=O)C(CCSC)(CCSC)C(=O)OCC
InChI
InChI=1S/C13H24O4S2/c1-5-16-11(14)13(7-9-18-3,8-10-19-4)12(15)17-6-2/h5-10H2,1-4H3
InChIKey
WBYILSBIIYPUTF-UHFFFAOYSA-N
Compound name
diethyl 2,2-bis(2-methylsulfanylethyl)propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.1116 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.11888 173.1
[M+Na]+ 331.10082 176.8
[M-H]- 307.10432 171.9
[M+NH4]+ 326.14542 188.3
[M+K]+ 347.07476 174.0
[M+H-H2O]+ 291.10886 166.7
[M+HCOO]- 353.10980 181.0
[M+CH3COO]- 367.12545 203.0
[M+Na-2H]- 329.08627 170.3
[M]+ 308.11105 181.8
[M]- 308.11215 181.8
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.