CID 72209973

886364-41-6

Structural Information

Molecular Formula

C₇H₆ClF₃N₂

SMILES

C1=CC(=NC=C1C(C(F)(F)F)N)Cl

InChI

InChI=1S/C7H6ClF3N2/c8-5-2-1-4(3-13-5)6(12)7(9,10)11/h1-3,6H,12H2

InChIKey

GPBZCFDSOKVWFP-UHFFFAOYSA-N

Compound name

1-(6-chloropyridin-3-yl)-2,2,2-trifluoroethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 210.01717 Da
Monoisotopic Mass: 1.8
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]+	211.02445	136.7
[M+Na]+	233.00639	146.2
[M-H]-	209.00989	134.9
[M+NH4]+	228.05099	154.6
[M+K]+	248.98033	141.8
[M+H-H2O]+	193.01443	128.8
[M+HCOO]-	255.01537	150.7
[M+CH3COO]-	269.03102	185.8
[M+Na-2H]-	230.99184	141.8
[M]+	210.01662	132.3
[M]-	210.01772	132.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe