CID 36261

6,7-dimethoxy-4-(o-fluorobenzyl)isoquinoline hydrobromide

Structural Information

Molecular Formula

C₁₈H₁₆FNO₂

SMILES

COC1=C(C=C2C(=C1)C=NC=C2CC3=CC=CC=C3F)OC

InChI

InChI=1S/C18H16FNO2/c1-21-17-8-14-11-20-10-13(15(14)9-18(17)22-2)7-12-5-3-4-6-16(12)19/h3-6,8-11H,7H2,1-2H3

InChIKey

NJRLUXHRSXPRRJ-UHFFFAOYSA-N

Compound name

4-[(2-fluorophenyl)methyl]-6,7-dimethoxyisoquinoline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 297.11652 Da
Monoisotopic Mass: 4.1
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]+	298.123796	168.4
[M+Na]+	320.105738	178.3
[M-H]-	296.109244	173.8
[M+NH4]+	315.150343	183.6
[M+K]+	336.079678	173.2
[M+H-H2O]+	280.113780	158.3
[M+HCOO]-	342.114721	189.1
[M+CH3COO]-	356.130371	205.6
[M+Na-2H]-	318.091186	173.8
[M]+	297.11597142	171.3
[M]-	297.11706858	171.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe