CID 198448

Brn 2118114

Structural Information

Molecular Formula
C8H17O5PS2
SMILES
CCOP(=O)(OCC)SCSCC(=O)OC
InChI
InChI=1S/C8H17O5PS2/c1-4-12-14(10,13-5-2)16-7-15-6-8(9)11-3/h4-7H2,1-3H3
InChIKey
BGOVSFKQTGNFLR-UHFFFAOYSA-N
Compound name
methyl 2-(diethoxyphosphorylsulfanylmethylsulfanyl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.0255 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.03278 159.2
[M+Na]+ 311.01472 164.4
[M-H]- 287.01822 157.6
[M+NH4]+ 306.05932 175.7
[M+K]+ 326.98866 162.7
[M+H-H2O]+ 271.02276 150.6
[M+HCOO]- 333.02370 175.9
[M+CH3COO]- 347.03935 197.1
[M+Na-2H]- 309.00017 157.2
[M]+ 288.02495 169.2
[M]- 288.02605 169.2
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.