CID 6857

Dimethisoquin

Structural Information

Molecular Formula

C₁₇H₂₄N₂O

SMILES

CCCCC1=CC2=CC=CC=C2C(=N1)OCCN(C)C

InChI

InChI=1S/C17H24N2O/c1-4-5-9-15-13-14-8-6-7-10-16(14)17(18-15)20-12-11-19(2)3/h6-8,10,13H,4-5,9,11-12H2,1-3H3

InChIKey

XNMYNYSCEJBRPZ-UHFFFAOYSA-N

Compound name

2-(3-butylisoquinolin-1-yl)oxy-N,N-dimethylethanamine

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 32
References: 9396
Patents: 272.18887 Da
Monoisotopic Mass: 4.2
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]+	273.196146	166.8
[M+Na]+	295.178088	173.2
[M-H]-	271.181594	170.7
[M+NH4]+	290.222693	183.5
[M+K]+	311.152028	170.3
[M+H-H2O]+	255.186130	158.2
[M+HCOO]-	317.187071	188.9
[M+CH3COO]-	331.202721	208.0
[M+Na-2H]-	293.163536	172.1
[M]+	272.18832142	171.5
[M]-	272.18941858	171.5

Literature stripe

literature stripe

Patent stripe

patents stripe