CID 86709868

2-pyridinecarboxylic acid, 4,5-dichloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-

Structural Information

Molecular Formula
C13H7Cl3FNO3
SMILES
COC1=C(C=CC(=C1F)C2=C(C(=CC(=N2)C(=O)O)Cl)Cl)Cl
InChI
InChI=1S/C13H7Cl3FNO3/c1-21-12-6(14)3-2-5(10(12)17)11-9(16)7(15)4-8(18-11)13(19)20/h2-4H,1H3,(H,19,20)
InChIKey
ZAYTUZJMFVYJSU-UHFFFAOYSA-N
Compound name
4,5-dichloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)pyridine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

37
Patents

348.94754 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.95482 163.1
[M+Na]+ 371.93676 175.8
[M-H]- 347.94026 165.5
[M+NH4]+ 366.98136 176.6
[M+K]+ 387.91070 169.2
[M+H-H2O]+ 331.94480 157.3
[M+HCOO]- 393.94574 168.8
[M+CH3COO]- 407.96139 208.1
[M+Na-2H]- 369.92221 163.6
[M]+ 348.94699 168.5
[M]- 348.94809 168.5
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

patents stripe