CID 90308699

Schembl15910518

Structural Information

Molecular Formula
C18H16O8P2
SMILES
C1=CC=C(C=C1)OP(=O)(O)OC2=CC(=CC=C2)OP(=O)(O)OC3=CC=CC=C3
InChI
InChI=1S/C18H16O8P2/c19-27(20,23-15-8-3-1-4-9-15)25-17-12-7-13-18(14-17)26-28(21,22)24-16-10-5-2-6-11-16/h1-14H,(H,19,20)(H,21,22)
InChIKey
OPVXDIHIVFHQJF-UHFFFAOYSA-N
Compound name
[3-[hydroxy(phenoxy)phosphoryl]oxyphenyl] phenyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

422.03204 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.039316 192.8
[M+Na]+ 445.021258 196.5
[M-H]- 421.024764 197.2
[M+NH4]+ 440.065863 200.6
[M+K]+ 460.995198 195.7
[M+H-H2O]+ 405.029300 178.5
[M+HCOO]- 467.030241 221.9
[M+CH3COO]- 481.045891 217.0
[M+Na-2H]- 443.006706 195.7
[M]+ 422.03149142 196.8
[M]- 422.03258858 196.8
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

patents stripe