CID 67846

Iodophthalein

Structural Information

Molecular Formula
C20H10I4O4
SMILES
C1=CC=C2C(=C1)C(=O)OC2(C3=CC(=C(C(=C3)I)O)I)C4=CC(=C(C(=C4)I)O)I
InChI
InChI=1S/C20H10I4O4/c21-13-5-9(6-14(22)17(13)25)20(10-7-15(23)18(26)16(24)8-10)12-4-2-1-3-11(12)19(27)28-20/h1-8,25-26H
InChIKey
FWQKRBDABCRWKV-UHFFFAOYSA-N
Compound name
3,3-bis(4-hydroxy-3,5-diiodophenyl)-2-benzofuran-1-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

194
Patents

821.6758 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 822.68308 233.2
[M+Na]+ 844.66502 219.6
[M-H]- 820.66852 226.3
[M+NH4]+ 839.70962 229.8
[M+K]+ 860.63896 232.0
[M+H-H2O]+ 804.67306 220.1
[M+HCOO]- 866.67400 230.2
[M+CH3COO]- 880.68965 226.1
[M+Na-2H]- 842.65047 211.6
[M]+ 821.67525 226.2
[M]- 821.67635 226.2
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