CID 75195

Phthalein der.

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
3
Annotation Hits

27
References

1700
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.