CID 16656802

Halauxifen-methyl

Structural Information

Molecular Formula

C₁₄H₁₁Cl₂FN₂O₃

SMILES

COC1=C(C=CC(=C1F)C2=NC(=C(C(=C2)N)Cl)C(=O)OC)Cl

InChI

InChI=1S/C14H11Cl2FN2O3/c1-21-13-7(15)4-3-6(11(13)17)9-5-8(18)10(16)12(19-9)14(20)22-2/h3-5H,1-2H3,(H2,18,19)

InChIKey

KDHKOPYYWOHESS-UHFFFAOYSA-N

Compound name

methyl 4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)pyridine-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 1
References: 4469
Patents: 344.01306 Da
Monoisotopic Mass: 3.3
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]+	345.020336	170.4
[M+Na]+	367.002278	182.5
[M-H]-	343.005784	174.7
[M+NH4]+	362.046883	184.2
[M+K]+	382.976218	176.7
[M+H-H2O]+	327.010320	163.1
[M+HCOO]-	389.011261	183.0
[M+CH3COO]-	403.026911	212.4
[M+Na-2H]-	364.987726	170.8
[M]+	344.01251142	176.0
[M]-	344.01360858	176.0

Literature stripe

literature stripe

Patent stripe

patents stripe