CID 59418598

1113049-90-3

Structural Information

Molecular Formula

C₇H₃ClF₃NO

SMILES

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

InChI

InChI=1S/C7H3ClF3NO/c8-6-5(7(9,10)11)1-4(3-13)2-12-6/h1-3H

InChIKey

IPROARAVDNVOJZ-UHFFFAOYSA-N

Compound name

6-chloro-5-(trifluoromethyl)pyridine-3-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 208.98552 Da
Monoisotopic Mass: 2.2
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]+	209.99280	133.2
[M+Na]+	231.97474	145.0
[M-H]-	207.97824	132.3
[M+NH4]+	227.01934	152.1
[M+K]+	247.94868	140.6
[M+H-H2O]+	191.98278	125.7
[M+HCOO]-	253.98372	148.2
[M+CH3COO]-	267.99937	183.1
[M+Na-2H]-	229.96019	139.7
[M]+	208.98497	132.3
[M]-	208.98607	132.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe