CID 5276534

Chembl125188

Structural Information

Molecular Formula
C8H11NO9P2
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])CC(O)(P(=O)(O)O)P(=O)(O)O
InChI
InChI=1S/C8H11NO9P2/c10-8(19(13,14)15,20(16,17)18)5-6-2-1-3-7(4-6)9(11)12/h1-4,10H,5H2,(H2,13,14,15)(H2,16,17,18)
InChIKey
LEOJDEIONFJDDO-UHFFFAOYSA-N
Compound name
[1-hydroxy-2-(3-nitrophenyl)-1-phosphonoethyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

326.9909 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.99818 163.0
[M+Na]+ 349.98012 160.6
[M-H]- 325.98362 161.4
[M+NH4]+ 345.02472 157.9
[M+K]+ 365.95406 162.1
[M+H-H2O]+ 309.98816 158.5
[M+HCOO]- 371.98910 179.2
[M+CH3COO]- 386.00475 186.2
[M+Na-2H]- 347.96557 172.4
[M]+ 326.99035 150.8
[M]- 326.99145 150.8
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.