CID 69495

Phenoltetrachlorophthalein

Structural Information

Molecular Formula
C20H10Cl4O4
SMILES
C1=CC(=CC=C1C2(C3=C(C(=C(C(=C3Cl)Cl)Cl)Cl)C(=O)O2)C4=CC=C(C=C4)O)O
InChI
InChI=1S/C20H10Cl4O4/c21-15-13-14(16(22)18(24)17(15)23)20(28-19(13)27,9-1-5-11(25)6-2-9)10-3-7-12(26)8-4-10/h1-8,25-26H
InChIKey
NPARLLRHBQQQDY-UHFFFAOYSA-N
Compound name
4,5,6,7-tetrachloro-3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

107
Patents

453.93332 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.94060 195.0
[M+Na]+ 476.92254 208.1
[M-H]- 452.92604 201.8
[M+NH4]+ 471.96714 208.1
[M+K]+ 492.89648 201.5
[M+H-H2O]+ 436.93058 190.6
[M+HCOO]- 498.93152 194.4
[M+CH3COO]- 512.94717 204.4
[M+Na-2H]- 474.90799 193.7
[M]+ 453.93277 201.0
[M]- 453.93387 201.0
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