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]+ 357.99098 166.3
[M+Na]+ 379.97292 171.3
[M-H]- 355.97642 168.4
[M+NH4]+ 375.01752 186.2
[M+K]+ 395.94686 167.9
[M+H-H2O]+ 339.98096 159.4
[M+HCOO]- 401.98190 205.0
[M+CH3COO]- 415.99755 202.6
[M+Na-2H]- 377.95837 173.2
[M]+ 356.98315 174.4
[M]- 356.98425 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.