CID 114796

4-nitrophenyl methylphenylphosphinate

Structural Information

Molecular Formula
C13H12NO4P
SMILES
CP(=O)(C1=CC=CC=C1)OC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C13H12NO4P/c1-19(17,13-5-3-2-4-6-13)18-12-9-7-11(8-10-12)14(15)16/h2-10H,1H3
InChIKey
PCEUKRKDODJUND-UHFFFAOYSA-N
Compound name
1-[methyl(phenyl)phosphoryl]oxy-4-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

30
Patents

277.05038 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.05766 159.4
[M+Na]+ 300.03960 165.5
[M-H]- 276.04310 165.4
[M+NH4]+ 295.08420 174.7
[M+K]+ 316.01354 159.3
[M+H-H2O]+ 260.04764 154.3
[M+HCOO]- 322.04858 189.2
[M+CH3COO]- 336.06423 191.9
[M+Na-2H]- 298.02505 166.3
[M]+ 277.04983 160.0
[M]- 277.05093 160.0
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