CID 25181547

Halauxifen

Structural Information

Molecular Formula
C13H9Cl2FN2O3
SMILES
COC1=C(C=CC(=C1F)C2=NC(=C(C(=C2)N)Cl)C(=O)O)Cl
InChI
InChI=1S/C13H9Cl2FN2O3/c1-21-12-6(14)3-2-5(10(12)16)8-4-7(17)9(15)11(18-8)13(19)20/h2-4H,1H3,(H2,17,18)(H,19,20)
InChIKey
KKLBEFSLWYDQFI-UHFFFAOYSA-N
Compound name
4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)pyridine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

5644
Patents

329.99744 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.00472 166.4
[M+Na]+ 352.98666 180.7
[M+NH4]+ 348.03126 172.6
[M+K]+ 368.96060 174.5
[M-H]- 328.99016 167.8
[M+Na-2H]- 350.97211 172.5
[M]+ 329.99689 169.2
[M]- 329.99799 169.2
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