CID 118973492

Halauxifen-methyl tp2

Structural Information

Molecular Formula
C12H7Cl2FN2O3
SMILES
C1=CC(=C(C(=C1C2=NC(=C(C(=C2)N)Cl)C(=O)O)F)O)Cl
InChI
InChI=1S/C12H7Cl2FN2O3/c13-5-2-1-4(9(15)11(5)18)7-3-6(16)8(14)10(17-7)12(19)20/h1-3,18H,(H2,16,17)(H,19,20)
InChIKey
PQHAZBLKFJTRMH-UHFFFAOYSA-N
Compound name
4-amino-3-chloro-6-(4-chloro-2-fluoro-3-hydroxyphenyl)pyridine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

7
Patents

315.98178 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.98906 161.2
[M+Na]+ 338.97100 173.3
[M-H]- 314.97450 163.2
[M+NH4]+ 334.01560 174.7
[M+K]+ 354.94494 166.3
[M+H-H2O]+ 298.97904 155.2
[M+HCOO]- 360.97998 171.6
[M+CH3COO]- 374.99563 202.7
[M+Na-2H]- 336.95645 161.8
[M]+ 315.98123 162.7
[M]- 315.98233 162.7
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