CID 198441

Brn 2215603

Structural Information

Molecular Formula
C8H17O4PS3
SMILES
CCOP(=S)(OCC)SCSCC(=O)OC
InChI
InChI=1S/C8H17O4PS3/c1-4-11-13(14,12-5-2)16-7-15-6-8(9)10-3/h4-7H2,1-3H3
InChIKey
NKZTZILXRSAESO-UHFFFAOYSA-N
Compound name
methyl 2-(diethoxyphosphinothioylsulfanylmethylsulfanyl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.00266 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.00994 160.5
[M+Na]+ 326.99188 165.0
[M-H]- 302.99538 158.0
[M+NH4]+ 322.03648 175.7
[M+K]+ 342.96582 160.6
[M+H-H2O]+ 286.99992 151.3
[M+HCOO]- 349.00086 170.9
[M+CH3COO]- 363.01651 200.4
[M+Na-2H]- 324.97733 157.3
[M]+ 304.00211 167.4
[M]- 304.00321 167.4
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.