CID 80336

4-nitrophenyl 2-oxo-2-phenylethyl methylphosphonate

Structural Information

Molecular Formula
C15H14NO6P
SMILES
CP(=O)(OCC(=O)C1=CC=CC=C1)OC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C15H14NO6P/c1-23(20,21-11-15(17)12-5-3-2-4-6-12)22-14-9-7-13(8-10-14)16(18)19/h2-10H,11H2,1H3
InChIKey
PQQWAAAVUDFJOF-UHFFFAOYSA-N
Compound name
2-[methyl-(4-nitrophenoxy)phosphoryl]oxy-1-phenylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

335.05588 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.06316 172.5
[M+Na]+ 358.04510 177.2
[M-H]- 334.04860 178.1
[M+NH4]+ 353.08970 184.9
[M+K]+ 374.01904 171.8
[M+H-H2O]+ 318.05314 166.6
[M+HCOO]- 380.05408 201.1
[M+CH3COO]- 394.06973 201.8
[M+Na-2H]- 356.03055 178.0
[M]+ 335.05533 175.0
[M]- 335.05643 175.0
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

patents stripe