CID 5275531

Chembl149973

Structural Information

Molecular Formula
C17H8Br2F3NO2
SMILES
C1=CC(=CC=C1C2=NC3=C(C=C(C=C3C(F)(F)F)Br)C(=C2)C(=O)O)Br
InChI
InChI=1S/C17H8Br2F3NO2/c18-9-3-1-8(2-4-9)14-7-12(16(24)25)11-5-10(19)6-13(15(11)23-14)17(20,21)22/h1-7H,(H,24,25)
InChIKey
FBQTXJDDFXHOGW-UHFFFAOYSA-N
Compound name
6-bromo-2-(4-bromophenyl)-8-(trifluoromethyl)quinoline-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

472.8874 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.89468 186.3
[M+Na]+ 495.87662 197.2
[M-H]- 471.88012 191.2
[M+NH4]+ 490.92122 198.9
[M+K]+ 511.85056 180.8
[M+H-H2O]+ 455.88466 191.4
[M+HCOO]- 517.88560 195.0
[M+CH3COO]- 531.90125 226.4
[M+Na-2H]- 493.86207 189.3
[M]+ 472.88685 217.6
[M]- 472.88795 217.6
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