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
5
Annotation Hits

1
References

5601
Patents

344.01306 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.02034 170.7
[M+Na]+ 367.00228 185.3
[M+NH4]+ 362.04688 177.1
[M+K]+ 382.97622 178.6
[M-H]- 343.00578 172.6
[M+Na-2H]- 364.98773 177.1
[M]+ 344.01251 173.8
[M]- 344.01361 173.8
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