CID 53487796

1245915-29-0

Structural Information

Molecular Formula

C₇H₂ClF₃N₂

SMILES

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

InChI

InChI=1S/C7H2ClF3N2/c8-6-5(7(9,10)11)1-4(2-12)3-13-6/h1,3H

InChIKey

QEQPZFWFBSRJNA-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 205.98586 Da
Monoisotopic Mass: 2.4
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]+	206.99314	131.9
[M+Na]+	228.97508	144.4
[M-H]-	204.97858	130.5
[M+NH4]+	224.01968	148.7
[M+K]+	244.94902	139.9
[M+H-H2O]+	188.98312	117.9
[M+HCOO]-	250.98406	143.7
[M+CH3COO]-	264.99971	195.2
[M+Na-2H]-	226.96053	137.8
[M]+	205.98531	125.0
[M]-	205.98641	125.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe