CID 116069

O,o,o-trimethyl o-(4-nitrophenyl) thiodiphosphate

Structural Information

Molecular Formula
C9H13NO8P2S
SMILES
COP(=O)(OC)SP(=O)(OC)OC1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C9H13NO8P2S/c1-15-19(13,16-2)21-20(14,17-3)18-9-6-4-8(5-7-9)10(11)12/h4-7H,1-3H3
InChIKey
YPXVCFLCSXAIFK-UHFFFAOYSA-N
Compound name
1-[dimethoxyphosphorylsulfanyl(methoxy)phosphoryl]oxy-4-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.9837 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.990976 166.3
[M+Na]+ 379.972918 171.3
[M-H]- 355.976424 168.4
[M+NH4]+ 375.017523 186.2
[M+K]+ 395.946858 167.9
[M+H-H2O]+ 339.980960 159.4
[M+HCOO]- 401.981901 205.0
[M+CH3COO]- 415.997551 202.6
[M+Na-2H]- 377.958366 173.2
[M]+ 356.98315142 174.4
[M]- 356.98424858 174.4
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.