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]+ 423.03932 192.8
[M+Na]+ 445.02126 196.5
[M-H]- 421.02476 197.2
[M+NH4]+ 440.06586 200.6
[M+K]+ 460.99520 195.7
[M+H-H2O]+ 405.02930 178.5
[M+HCOO]- 467.03024 221.9
[M+CH3COO]- 481.04589 217.0
[M+Na-2H]- 443.00671 195.7
[M]+ 422.03149 196.8
[M]- 422.03259 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