CID 4190038

2,5,6-trichloronicotinic acid

Structural Information

Molecular Formula
C6H2Cl3NO2
SMILES
C1=C(C(=NC(=C1Cl)Cl)Cl)C(=O)O
InChI
InChI=1S/C6H2Cl3NO2/c7-3-1-2(6(11)12)4(8)10-5(3)9/h1H,(H,11,12)
InChIKey
XMJRZCYSCMZVJQ-UHFFFAOYSA-N
Compound name
2,5,6-trichloropyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

388
Patents

224.91512 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.92240 134.1
[M+Na]+ 247.90434 145.8
[M-H]- 223.90784 134.3
[M+NH4]+ 242.94894 152.0
[M+K]+ 263.87828 140.5
[M+H-H2O]+ 207.91238 131.0
[M+HCOO]- 269.91332 141.4
[M+CH3COO]- 283.92897 184.1
[M+Na-2H]- 245.88979 138.1
[M]+ 224.91457 137.0
[M]- 224.91567 137.0
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