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

66
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

literature stripe

Patent stripe

patents stripe