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

384
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

literature stripe

Patent stripe

patents stripe