CID 88807

21161-62-6

Structural Information

Molecular Formula
C15H13N2O8P
SMILES
CP(=O)(OCC(=O)C1=CC=C(C=C1)[N+](=O)[O-])OC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C15H13N2O8P/c1-26(23,25-14-8-6-13(7-9-14)17(21)22)24-10-15(18)11-2-4-12(5-3-11)16(19)20/h2-9H,10H2,1H3
InChIKey
IILSLWCTSOCEAW-UHFFFAOYSA-N
Compound name
2-[methyl-(4-nitrophenoxy)phosphoryl]oxy-1-(4-nitrophenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

380.04095 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.04823 179.7
[M+Na]+ 403.03017 182.8
[M-H]- 379.03367 185.5
[M+NH4]+ 398.07477 183.0
[M+K]+ 419.00411 174.1
[M+H-H2O]+ 363.03821 177.9
[M+HCOO]- 425.03915 198.9
[M+CH3COO]- 439.05480 204.5
[M+Na-2H]- 401.01562 187.8
[M]+ 380.04040 180.5
[M]- 380.04150 180.5
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

patents stripe