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
4
Annotation Hits

0
References

5653
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 165.6
[M+Na]+ 352.98666 177.7
[M-H]- 328.99016 168.8
[M+NH4]+ 348.03126 179.2
[M+K]+ 368.96060 171.3
[M+H-H2O]+ 312.99470 159.0
[M+HCOO]- 374.99564 177.1
[M+CH3COO]- 389.01129 207.8
[M+Na-2H]- 350.97211 166.1
[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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.