CID 13708

Methylparaoxon

Structural Information

Molecular Formula
C8H10NO6P
SMILES
COP(=O)(OC)OC1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C8H10NO6P/c1-13-16(12,14-2)15-8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3
InChIKey
BAFQDKPJKOLXFZ-UHFFFAOYSA-N
Compound name
dimethyl (4-nitrophenyl) phosphate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

108
References

362
Patents

247.02457 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.03185 147.6
[M+Na]+ 270.01379 154.7
[M-H]- 246.01729 150.8
[M+NH4]+ 265.05839 164.6
[M+K]+ 285.98773 151.3
[M+H-H2O]+ 230.02183 144.0
[M+HCOO]- 292.02277 178.2
[M+CH3COO]- 306.03842 185.1
[M+Na-2H]- 267.99924 155.6
[M]+ 247.02402 152.1
[M]- 247.02512 152.1
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.