CID 21085985

823222-00-0

Structural Information

Molecular Formula

C₇H₃ClF₃NO₂

SMILES

C1=C(C=C(N=C1C(=O)O)Cl)C(F)(F)F

InChI

InChI=1S/C7H3ClF3NO2/c8-5-2-3(7(9,10)11)1-4(12-5)6(13)14/h1-2H,(H,13,14)

InChIKey

TVUNLKOAOAHOBJ-UHFFFAOYSA-N

Compound name

6-chloro-4-(trifluoromethyl)pyridine-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 50
Patents: 224.98044 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]+	225.98772	135.9
[M+Na]+	247.96966	147.0
[M-H]-	223.97316	133.8
[M+NH4]+	243.01426	153.3
[M+K]+	263.94360	142.6
[M+H-H2O]+	207.97770	128.7
[M+HCOO]-	269.97864	148.7
[M+CH3COO]-	283.99429	183.4
[M+Na-2H]-	245.95511	140.9
[M]+	224.97989	134.0
[M]-	224.98099	134.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe