CID 75195

Iodophthalein sodium

Structural Information

Molecular Formula
C20H10I4O4
SMILES
C1=CC=C(C(=C1)C(=C2C=C(C(=O)C(=C2)I)I)C3=CC(=C(C(=C3)I)O)I)C(=O)O
InChI
InChI=1S/C20H10I4O4/c21-13-5-9(6-14(22)18(13)25)17(10-7-15(23)19(26)16(24)8-10)11-3-1-2-4-12(11)20(27)28/h1-8,25H,(H,27,28)
InChIKey
KVFPRLVRGPLMDH-UHFFFAOYSA-N
Compound name
2-[(3,5-diiodo-4-oxocyclohexa-2,5-dien-1-ylidene)-(4-hydroxy-3,5-diiodophenyl)methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

27
References

1788
Patents

821.6758 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 822.68308 229.4
[M+Na]+ 844.66502 214.3
[M-H]- 820.66852 221.7
[M+NH4]+ 839.70962 224.4
[M+K]+ 860.63896 226.7
[M+H-H2O]+ 804.67306 215.8
[M+HCOO]- 866.67400 226.0
[M+CH3COO]- 880.68965 247.5
[M+Na-2H]- 842.65047 206.5
[M]+ 821.67525 221.1
[M]- 821.67635 221.1
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