CID 72217260

1393546-66-1

Structural Information

Molecular Formula

C₇H₄Cl₂F₃N

SMILES

C1=CN=C(C(=C1C(F)(F)F)Cl)CCl

InChI

InChI=1S/C7H4Cl2F3N/c8-3-5-6(9)4(1-2-13-5)7(10,11)12/h1-2H,3H2

InChIKey

ZRHRAVDSSRKJTA-UHFFFAOYSA-N

Compound name

3-chloro-2-(chloromethyl)-4-(trifluoromethyl)pyridine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 228.96729 Da
Monoisotopic Mass: 2.8
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]+	229.97457	136.1
[M+Na]+	251.95651	147.9
[M-H]-	227.96001	134.4
[M+NH4]+	247.00111	154.6
[M+K]+	267.93045	142.1
[M+H-H2O]+	211.96455	129.2
[M+HCOO]-	273.96549	145.6
[M+CH3COO]-	287.98114	186.8
[M+Na-2H]-	249.94196	141.8
[M]+	228.96674	135.5
[M]-	228.96784	135.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe