CID 4764

Phenolphthalein

Structural Information

Molecular Formula
C20H14O4
SMILES
C1=CC=C2C(=C1)C(=O)OC2(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O
InChI
InChI=1S/C20H14O4/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20/h1-12,21-22H
InChIKey
KJFMBFZCATUALV-UHFFFAOYSA-N
Compound name
3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

708
References

91551
Patents

318.0892 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.09648 172.2
[M+Na]+ 341.07842 181.8
[M-H]- 317.08192 182.1
[M+NH4]+ 336.12302 188.5
[M+K]+ 357.05236 177.2
[M+H-H2O]+ 301.08646 164.8
[M+HCOO]- 363.08740 192.0
[M+CH3COO]- 377.10305 184.3
[M+Na-2H]- 339.06387 176.9
[M]+ 318.08865 172.9
[M]- 318.08975 172.9
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