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

literature stripe

Patent stripe

patents stripe