CID 176112

Alpha-amino-beta-(p-nitrophenyl)ethylphosphonic acid

Structural Information

Molecular Formula
C8H11N2O5P
SMILES
C1=CC(=CC=C1CC(N)P(=O)(O)O)[N+](=O)[O-]
InChI
InChI=1S/C8H11N2O5P/c9-8(16(13,14)15)5-6-1-3-7(4-2-6)10(11)12/h1-4,8H,5,9H2,(H2,13,14,15)
InChIKey
JAIYPYQZGSUATF-UHFFFAOYSA-N
Compound name
[1-amino-2-(4-nitrophenyl)ethyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

246.04056 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.04784 147.9
[M+Na]+ 269.02978 153.0
[M-H]- 245.03328 147.7
[M+NH4]+ 264.07438 162.8
[M+K]+ 285.00372 147.4
[M+H-H2O]+ 229.03782 144.7
[M+HCOO]- 291.03876 174.7
[M+CH3COO]- 305.05441 182.6
[M+Na-2H]- 267.01523 152.9
[M]+ 246.04001 144.7
[M]- 246.04111 144.7
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.