CID 135501075

Chembl37845

Structural Information

Molecular Formula
C18H12INO5
SMILES
C1=CC(=NC2=C1C=CC(=C2O)C(=O)O)/C=C/C3=CC(=C(C(=C3)I)O)O
InChI
InChI=1S/C18H12INO5/c19-13-7-9(8-14(21)17(13)23)1-4-11-5-2-10-3-6-12(18(24)25)16(22)15(10)20-11/h1-8,21-23H,(H,24,25)/b4-1+
InChIKey
VHVZMHBNQVTTIP-DAFODLJHSA-N
Compound name
2-[(E)-2-(3,4-dihydroxy-5-iodophenyl)ethenyl]-8-hydroxyquinoline-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

448.976 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.98328 187.7
[M+Na]+ 471.96522 189.3
[M-H]- 447.96872 182.5
[M+NH4]+ 467.00982 193.6
[M+K]+ 487.93916 189.4
[M+H-H2O]+ 431.97326 176.0
[M+HCOO]- 493.97420 197.9
[M+CH3COO]- 507.98985 212.0
[M+Na-2H]- 469.95067 177.6
[M]+ 448.97545 184.7
[M]- 448.97655 184.7
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

No patent data available for this compound.