CID 5277492

Chembl425748

Structural Information

Molecular Formula
C14H16O8P2
SMILES
C1=CC=C(C=C1)OC2=CC=CC(=C2)CC(O)(P(=O)(O)O)P(=O)(O)O
InChI
InChI=1S/C14H16O8P2/c15-14(23(16,17)18,24(19,20)21)10-11-5-4-8-13(9-11)22-12-6-2-1-3-7-12/h1-9,15H,10H2,(H2,16,17,18)(H2,19,20,21)
InChIKey
XDTLXGCBLPCGID-UHFFFAOYSA-N
Compound name
[1-hydroxy-2-(3-phenoxyphenyl)-1-phosphonoethyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

374.03204 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.03932 185.5
[M+Na]+ 397.02126 189.0
[M-H]- 373.02476 183.1
[M+NH4]+ 392.06586 193.9
[M+K]+ 412.99520 187.3
[M+H-H2O]+ 357.02930 174.3
[M+HCOO]- 419.03024 208.7
[M+CH3COO]- 433.04589 203.0
[M+Na-2H]- 395.00671 188.6
[M]+ 374.03149 185.4
[M]- 374.03259 185.4
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.