CID 74975

Phenolphthalein diphosphate

Structural Information

Molecular Formula
C20H16O10P2
SMILES
C1=CC=C2C(=C1)C(=O)OC2(C3=CC=C(C=C3)OP(=O)(O)O)C4=CC=C(C=C4)OP(=O)(O)O
InChI
InChI=1S/C20H16O10P2/c21-19-17-3-1-2-4-18(17)20(28-19,13-5-9-15(10-6-13)29-31(22,23)24)14-7-11-16(12-8-14)30-32(25,26)27/h1-12H,(H2,22,23,24)(H2,25,26,27)
InChIKey
WMDDNKROYKCDJC-UHFFFAOYSA-N
Compound name
[4-[3-oxo-1-(4-phosphonooxyphenyl)-2-benzofuran-1-yl]phenyl] dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

10
References

327
Patents

478.02188 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.02916 199.8
[M+Na]+ 501.01110 208.5
[M+NH4]+ 496.05570 203.2
[M+K]+ 516.98504 208.1
[M-H]- 477.01460 200.6
[M+Na-2H]- 498.99655 204.5
[M]+ 478.02133 200.9
[M]- 478.02243 200.9
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