CID 225316

3700-86-5

Structural Information

Molecular Formula
C12H23O6PS2
SMILES
CCOC(=O)CC(C(=O)OCC)SP(=S)(OCC)OCC
InChI
InChI=1S/C12H23O6PS2/c1-5-15-11(13)9-10(12(14)16-6-2)21-19(20,17-7-3)18-8-4/h10H,5-9H2,1-4H3
InChIKey
GUSZOKIDUUNRTB-UHFFFAOYSA-N
Compound name
diethyl 2-diethoxyphosphinothioylsulfanylbutanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
Patents

358.06738 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.07466 177.9
[M+Na]+ 381.05660 180.8
[M-H]- 357.06010 175.6
[M+NH4]+ 376.10120 191.3
[M+K]+ 397.03054 179.2
[M+H-H2O]+ 341.06464 168.8
[M+HCOO]- 403.06558 191.8
[M+CH3COO]- 417.08123 210.6
[M+Na-2H]- 379.04205 173.0
[M]+ 358.06683 188.8
[M]- 358.06793 188.8
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

patents stripe