CID 135430368

Chembl39301

Structural Information

Molecular Formula
C18H11Br2NO4
SMILES
C1=CC(=NC2=C1C=CC(=C2O)C(=O)O)/C=C/C3=CC(=C(C(=C3)Br)O)Br
InChI
InChI=1S/C18H11Br2NO4/c19-13-7-9(8-14(20)17(13)23)1-4-11-5-2-10-3-6-12(18(24)25)16(22)15(10)21-11/h1-8,22-23H,(H,24,25)/b4-1+
InChIKey
KMJJJIOBTAPKHD-DAFODLJHSA-N
Compound name
2-[(E)-2-(3,5-dibromo-4-hydroxyphenyl)ethenyl]-8-hydroxyquinoline-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

1
Patents

462.9055 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.91278 176.1
[M+Na]+ 485.89472 185.5
[M-H]- 461.89822 181.8
[M+NH4]+ 480.93932 187.8
[M+K]+ 501.86866 169.3
[M+H-H2O]+ 445.90276 182.6
[M+HCOO]- 507.90370 186.1
[M+CH3COO]- 521.91935 222.7
[M+Na-2H]- 483.88017 179.2
[M]+ 462.90495 209.7
[M]- 462.90605 209.7
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

patents stripe