CID 170133

Phosphonic acid, phenyl-, bis(p-nitrophenyl) ester

Structural Information

Molecular Formula
C18H13N2O7P
SMILES
C1=CC=C(C=C1)P(=O)(OC2=CC=C(C=C2)[N+](=O)[O-])OC3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C18H13N2O7P/c21-19(22)14-6-10-16(11-7-14)26-28(25,18-4-2-1-3-5-18)27-17-12-8-15(9-13-17)20(23)24/h1-13H
InChIKey
WQSNPTABRVOQCQ-UHFFFAOYSA-N
Compound name
1-nitro-4-[(4-nitrophenoxy)-phenylphosphoryl]oxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

61
Patents

400.04605 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.05333 186.8
[M+Na]+ 423.03527 189.0
[M-H]- 399.03877 195.1
[M+NH4]+ 418.07987 194.4
[M+K]+ 439.00921 178.9
[M+H-H2O]+ 383.04331 183.0
[M+HCOO]- 445.04425 215.3
[M+CH3COO]- 459.05990 208.2
[M+Na-2H]- 421.02072 195.8
[M]+ 400.04550 185.5
[M]- 400.04660 185.5
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.