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

literature stripe

Patent stripe

patents stripe