CID 116220

64036-97-1

Structural Information

Molecular Formula
C12H28O3PS3
SMILES
CCOP(=O)(OCC)SCC[S+](CC)CCSCC
InChI
InChI=1S/C12H28O3PS3/c1-5-14-16(13,15-6-2)18-10-12-19(8-4)11-9-17-7-3/h5-12H2,1-4H3/q+1
InChIKey
NOYGCGWRYCLAER-UHFFFAOYSA-N
Compound name
2-diethoxyphosphorylsulfanylethyl-ethyl-(2-ethylsulfanylethyl)sulfanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.0938 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.10108 169.7
[M+Na]+ 370.08302 172.4
[M-H]- 346.08652 167.0
[M+NH4]+ 365.12762 183.3
[M+K]+ 386.05696 162.3
[M+H-H2O]+ 330.09106 162.6
[M+HCOO]- 392.09200 178.5
[M+CH3COO]- 406.10765 204.9
[M+Na-2H]- 368.06847 167.7
[M]+ 347.09325 175.5
[M]- 347.09435 175.5
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.