CID 405374

Chembl56556

Structural Information

Molecular Formula
C8H12O7P2
SMILES
C1=CC=C(C=C1)CC(O)(P(=O)(O)O)P(=O)(O)O
InChI
InChI=1S/C8H12O7P2/c9-8(16(10,11)12,17(13,14)15)6-7-4-2-1-3-5-7/h1-5,9H,6H2,(H2,10,11,12)(H2,13,14,15)
InChIKey
DNTYYKAZXNGNBX-UHFFFAOYSA-N
Compound name
(1-hydroxy-2-phenyl-1-phosphonoethyl)phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

15
References

239
Patents

282.00583 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.01311 165.1
[M+Na]+ 304.99505 169.9
[M-H]- 280.99855 159.6
[M+NH4]+ 300.03965 177.7
[M+K]+ 320.96899 168.3
[M+H-H2O]+ 265.00309 156.0
[M+HCOO]- 327.00403 189.1
[M+CH3COO]- 341.01968 185.1
[M+Na-2H]- 302.98050 168.9
[M]+ 282.00528 164.3
[M]- 282.00638 164.3
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.