CID 45599638

1204810-99-0

Structural Information

Molecular Formula

C₁₀H₄BrClF₃N

SMILES

C1=CC2=NC=C(C(=C2C=C1C(F)(F)F)Cl)Br

InChI

InChI=1S/C10H4BrClF3N/c11-7-4-16-8-2-1-5(10(13,14)15)3-6(8)9(7)12/h1-4H

InChIKey

BNOPQFZALQIKEY-UHFFFAOYSA-N

Compound name

3-bromo-4-chloro-6-(trifluoromethyl)quinoline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 308.91678 Da
Monoisotopic Mass: 4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	309.924056	155.6
[M+Na]+	331.905998	171.2
[M-H]-	307.909504	158.4
[M+NH4]+	326.950603	175.5
[M+K]+	347.879938	156.9
[M+H-H2O]+	291.914040	154.0
[M+HCOO]-	353.914981	167.1
[M+CH3COO]-	367.930631	198.9
[M+Na-2H]-	329.891446	163.3
[M]+	308.91623142	173.0
[M]-	308.91732858	173.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.