CID 43532027

6-bromo-8-chloro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

Structural Information

Molecular Formula
C10H5BrClNO3
SMILES
C1=C(C=C(C2=C1C(=O)C(=CN2)C(=O)O)Cl)Br
InChI
InChI=1S/C10H5BrClNO3/c11-4-1-5-8(7(12)2-4)13-3-6(9(5)14)10(15)16/h1-3H,(H,13,14)(H,15,16)
InChIKey
VTXZXRBQSDVNCD-UHFFFAOYSA-N
Compound name
6-bromo-8-chloro-4-oxo-1H-quinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.91412 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.92140 148.5
[M+Na]+ 323.90334 163.1
[M-H]- 299.90684 152.8
[M+NH4]+ 318.94794 167.2
[M+K]+ 339.87728 149.2
[M+H-H2O]+ 283.91138 149.5
[M+HCOO]- 345.91232 161.5
[M+CH3COO]- 359.92797 193.2
[M+Na-2H]- 321.88879 155.2
[M]+ 300.91357 168.7
[M]- 300.91467 168.7
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.