CID 151144

Ethyl 4-nitrophenyl methylphosphonate

Structural Information

Molecular Formula
C9H12NO5P
SMILES
CCOP(=O)(C)OC1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C9H12NO5P/c1-3-14-16(2,13)15-9-6-4-8(5-7-9)10(11)12/h4-7H,3H2,1-2H3
InChIKey
BARJAAQSDSOQEY-UHFFFAOYSA-N
Compound name
1-[ethoxy(methyl)phosphoryl]oxy-4-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

62
Patents

245.0453 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.05258 150.2
[M+Na]+ 268.03452 157.2
[M-H]- 244.03802 153.3
[M+NH4]+ 263.07912 167.4
[M+K]+ 284.00846 152.9
[M+H-H2O]+ 228.04256 146.7
[M+HCOO]- 290.04350 180.3
[M+CH3COO]- 304.05915 186.1
[M+Na-2H]- 266.01997 157.3
[M]+ 245.04475 153.8
[M]- 245.04585 153.8
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