CID 72212538

1196152-92-7

Structural Information

Molecular Formula

C₁₀H₅ClF₃N

SMILES

C1=CC2=C(C=CN=C2Cl)C=C1C(F)(F)F

InChI

InChI=1S/C10H5ClF3N/c11-9-8-2-1-7(10(12,13)14)5-6(8)3-4-15-9/h1-5H

InChIKey

UPVQNMWLCOMNPH-UHFFFAOYSA-N

Compound name

1-chloro-6-(trifluoromethyl)isoquinoline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 231.00626 Da
Monoisotopic Mass: 3.9
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]+	232.01354	144.4
[M+Na]+	253.99548	156.9
[M+NH4]+	249.04008	151.7
[M+K]+	269.96942	149.9
[M-H]-	229.99898	142.7
[M+Na-2H]-	251.98093	150.6
[M]+	231.00571	145.9
[M]-	231.00681	145.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe