CID 71742463

1360952-35-7

Structural Information

Molecular Formula

C₈H₅ClF₃NO₂

SMILES

COC(=O)C1=CC(=C(N=C1)Cl)C(F)(F)F

InChI

InChI=1S/C8H5ClF3NO2/c1-15-7(14)4-2-5(8(10,11)12)6(9)13-3-4/h2-3H,1H3

InChIKey

XSNQVMGVGAAMPU-UHFFFAOYSA-N

Compound name

methyl 6-chloro-5-(trifluoromethyl)pyridine-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 47
Patents: 238.9961 Da
Monoisotopic Mass: 2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	240.00338	140.4
[M+Na]+	261.98532	151.6
[M-H]-	237.98882	139.5
[M+NH4]+	257.02992	158.0
[M+K]+	277.95926	147.9
[M+H-H2O]+	221.99336	132.7
[M+HCOO]-	283.99430	154.4
[M+CH3COO]-	298.00995	188.3
[M+Na-2H]-	259.97077	145.3
[M]+	238.99555	140.6
[M]-	238.99665	140.6

Literature stripe

literature stripe

Patent stripe

patents stripe