CID 1223599

6-bromo-2-(4-bromophenyl)quinoline-4-carboxylic acid

Structural Information

Molecular Formula
C16H9Br2NO2
SMILES
C1=CC(=CC=C1C2=NC3=C(C=C(C=C3)Br)C(=C2)C(=O)O)Br
InChI
InChI=1S/C16H9Br2NO2/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
JTOIYLWKTKYNBG-UHFFFAOYSA-N
Compound name
6-bromo-2-(4-bromophenyl)quinoline-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
Patents

404.9 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.90728 164.5
[M+Na]+ 427.88922 174.7
[M-H]- 403.89272 172.4
[M+NH4]+ 422.93382 179.3
[M+K]+ 443.86316 159.5
[M+H-H2O]+ 387.89726 171.9
[M+HCOO]- 449.89820 177.5
[M+CH3COO]- 463.91385 176.8
[M+Na-2H]- 425.87467 170.4
[M]+ 404.89945 198.6
[M]- 404.90055 198.6
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