CID 21393819

8-(trifluoromethyl)isoquinoline

Structural Information

Molecular Formula

C₁₀H₆F₃N

SMILES

C1=CC2=C(C=NC=C2)C(=C1)C(F)(F)F

InChI

InChI=1S/C10H6F3N/c11-10(12,13)9-3-1-2-7-4-5-14-6-8(7)9/h1-6H

InChIKey

ZZYLIBODFBDRNC-UHFFFAOYSA-N

Compound name

8-(trifluoromethyl)isoquinoline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 197.04523 Da
Monoisotopic Mass: 3.0
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]+	198.052506	136.5
[M+Na]+	220.034448	146.7
[M-H]-	196.037954	136.1
[M+NH4]+	215.079053	155.7
[M+K]+	236.008388	142.5
[M+H-H2O]+	180.042490	127.6
[M+HCOO]-	242.043431	154.5
[M+CH3COO]-	256.059081	183.5
[M+Na-2H]-	218.019896	145.6
[M]+	197.04468142	132.4
[M]-	197.04577858	132.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe