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

literature stripe

Patent stripe

patents stripe