CID 609454

2-(4-chlorophenoxy)nicotinic acid

Structural Information

Molecular Formula
C12H8ClNO3
SMILES
C1=CC(=C(N=C1)OC2=CC=C(C=C2)Cl)C(=O)O
InChI
InChI=1S/C12H8ClNO3/c13-8-3-5-9(6-4-8)17-11-10(12(15)16)2-1-7-14-11/h1-7H,(H,15,16)
InChIKey
FVAZJGJEENAKRJ-UHFFFAOYSA-N
Compound name
2-(4-chlorophenoxy)pyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

44
Patents

249.01927 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.02655 149.0
[M+Na]+ 272.00849 158.5
[M-H]- 248.01199 153.5
[M+NH4]+ 267.05309 164.9
[M+K]+ 287.98243 153.8
[M+H-H2O]+ 232.01653 142.0
[M+HCOO]- 294.01747 166.5
[M+CH3COO]- 308.03312 188.3
[M+Na-2H]- 269.99394 154.8
[M]+ 249.01872 151.9
[M]- 249.01982 151.9
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