CID 1038445

2-(4-bromophenyl)-6-chloroquinoline-4-carboxylic acid

Structural Information

Molecular Formula
C16H9BrClNO2
SMILES
C1=CC(=CC=C1C2=NC3=C(C=C(C=C3)Cl)C(=C2)C(=O)O)Br
InChI
InChI=1S/C16H9BrClNO2/c17-10-3-1-9(2-4-10)15-8-13(16(20)21)12-7-11(18)5-6-14(12)19-15/h1-8H,(H,20,21)
InChIKey
LCUJVPKQAPUUAQ-UHFFFAOYSA-N
Compound name
2-(4-bromophenyl)-6-chloroquinoline-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

3
Patents

360.95053 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.95781 169.7
[M+Na]+ 383.93975 183.1
[M-H]- 359.94325 177.6
[M+NH4]+ 378.98435 186.3
[M+K]+ 399.91369 169.1
[M+H-H2O]+ 343.94779 169.0
[M+HCOO]- 405.94873 183.1
[M+CH3COO]- 419.96438 183.0
[M+Na-2H]- 381.92520 175.8
[M]+ 360.94998 190.7
[M]- 360.95108 190.7
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