CID 5275526

Chembl150896

Structural Information

Molecular Formula
C22H14BrNO3
SMILES
C1=CC(=CC=C1C2=CC3=C(C=C2)N=C(C=C3C(=O)O)C4=CC=C(C=C4)Br)O
InChI
InChI=1S/C22H14BrNO3/c23-16-6-1-14(2-7-16)21-12-19(22(26)27)18-11-15(5-10-20(18)24-21)13-3-8-17(25)9-4-13/h1-12,25H,(H,26,27)
InChIKey
RPWZLVCFUYJNGM-UHFFFAOYSA-N
Compound name
2-(4-bromophenyl)-6-(4-hydroxyphenyl)quinoline-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

419.01572 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.02300 192.0
[M+Na]+ 442.00494 202.4
[M-H]- 418.00844 201.2
[M+NH4]+ 437.04954 203.9
[M+K]+ 457.97888 189.3
[M+H-H2O]+ 402.01298 189.0
[M+HCOO]- 464.01392 207.3
[M+CH3COO]- 478.02957 202.9
[M+Na-2H]- 439.99039 196.0
[M]+ 419.01517 209.8
[M]- 419.01627 209.8
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.