CID 50904186

S-(diethylsuccinyl)-phosphorothioate

Structural Information

Molecular Formula
C8H15O7PS
SMILES
CCOC(=O)CC(C(=O)OCC)SP(=O)(O)O
InChI
InChI=1S/C8H15O7PS/c1-3-14-7(9)5-6(8(10)15-4-2)17-16(11,12)13/h6H,3-5H2,1-2H3,(H2,11,12,13)
InChIKey
PHIFSMDIMKGOJQ-UHFFFAOYSA-N
Compound name
(1,4-diethoxy-1,4-dioxobutan-2-yl)sulfanylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

286.02762 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.03490 159.9
[M+Na]+ 309.01684 164.2
[M-H]- 285.02034 155.8
[M+NH4]+ 304.06144 174.6
[M+K]+ 324.99078 164.1
[M+H-H2O]+ 269.02488 152.2
[M+HCOO]- 331.02582 177.7
[M+CH3COO]- 345.04147 191.9
[M+Na-2H]- 307.00229 157.2
[M]+ 286.02707 166.8
[M]- 286.02817 166.8
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.