CID 3052924

(1-amino-2-(p-nitrophenyl)ethylidene)diphosphinic acid dihydrate

Structural Information

Molecular Formula
C8H12N2O8P2
SMILES
C1=CC(=CC=C1CC(N)(P(=O)(O)O)P(=O)(O)O)[N+](=O)[O-]
InChI
InChI=1S/C8H12N2O8P2/c9-8(19(13,14)15,20(16,17)18)5-6-1-3-7(4-2-6)10(11)12/h1-4H,5,9H2,(H2,13,14,15)(H2,16,17,18)
InChIKey
NWKIFHYGFIIXEI-UHFFFAOYSA-N
Compound name
[1-amino-2-(4-nitrophenyl)-1-phosphonoethyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.0069 Da
Monoisotopic Mass

-4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.01418 173.3
[M+Na]+ 348.99612 179.9
[M+NH4]+ 344.04072 183.5
[M+K]+ 364.97006 189.4
[M-H]- 324.99962 171.8
[M+Na-2H]- 346.98157 174.5
[M]+ 326.00635 176.6
[M]- 326.00745 176.6
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.