CID 5275522

Chembl153295

Structural Information

Molecular Formula
C17H9BrF3NO3
SMILES
C1=CC(=CC=C1C2=NC3=C(C=C(C=C3)OC(F)(F)F)C(=C2)C(=O)O)Br
InChI
InChI=1S/C17H9BrF3NO3/c18-10-3-1-9(2-4-10)15-8-13(16(23)24)12-7-11(25-17(19,20)21)5-6-14(12)22-15/h1-8H,(H,23,24)
InChIKey
BWQDDNKERUHLMM-UHFFFAOYSA-N
Compound name
2-(4-bromophenyl)-6-(trifluoromethoxy)quinoline-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

410.9718 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.97908 187.4
[M+Na]+ 433.96102 199.5
[M-H]- 409.96452 191.5
[M+NH4]+ 429.00562 200.7
[M+K]+ 449.93496 186.6
[M+H-H2O]+ 393.96906 183.2
[M+HCOO]- 455.97000 200.1
[M+CH3COO]- 469.98565 215.7
[M+Na-2H]- 431.94647 191.7
[M]+ 410.97125 203.9
[M]- 410.97235 203.9
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