CID 118753411

Chembl3542257

Structural Information

Molecular Formula

C₂₀H₁₈F₃NO₂

SMILES

COC1=C(C=C2C(=C1)C=CN=C2CCC3=CC=C(C=C3)C(F)(F)F)OC

InChI

InChI=1S/C20H18F3NO2/c1-25-18-11-14-9-10-24-17(16(14)12-19(18)26-2)8-5-13-3-6-15(7-4-13)20(21,22)23/h3-4,6-7,9-12H,5,8H2,1-2H3

InChIKey

QCFGWAUVEVBYHH-UHFFFAOYSA-N

Compound name

6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]isoquinoline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 361.12897 Da
Monoisotopic Mass: 5.2
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]+	362.136246	185.9
[M+Na]+	384.118188	195.3
[M-H]-	360.121694	188.3
[M+NH4]+	379.162793	198.4
[M+K]+	400.092128	189.4
[M+H-H2O]+	344.126230	173.8
[M+HCOO]-	406.127171	201.9
[M+CH3COO]-	420.142821	216.7
[M+Na-2H]-	382.103636	189.5
[M]+	361.12842142	186.6
[M]-	361.12951858	186.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.