CID 3047930

Monsanto cp-12376

Structural Information

Molecular Formula
C17H30O6P2S2
SMILES
CCOP(=O)(C(P(=O)(OCC)OCC)(SCC)SC1=CC=CC=C1)OCC
InChI
InChI=1S/C17H30O6P2S2/c1-6-20-24(18,21-7-2)17(26-10-5,25(19,22-8-3)23-9-4)27-16-14-12-11-13-15-16/h11-15H,6-10H2,1-5H3
InChIKey
JDPQNEPYEYEXTO-UHFFFAOYSA-N
Compound name
[bis(diethoxyphosphoryl)-ethylsulfanylmethyl]sulfanylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.09592 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.10320 203.2
[M+Na]+ 479.08514 205.4
[M-H]- 455.08864 202.6
[M+NH4]+ 474.12974 213.0
[M+K]+ 495.05908 202.9
[M+H-H2O]+ 439.09318 190.0
[M+HCOO]- 501.09412 223.1
[M+CH3COO]- 515.10977 228.5
[M+Na-2H]- 477.07059 202.5
[M]+ 456.09537 214.9
[M]- 456.09647 214.9
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.