CID 209789

20390-35-6

Structural Information

Molecular Formula

C₁₆H₁₆N₂

SMILES

CC1(CC2=CC=CC=C2C(=N1)C3=CC=NC=C3)C

InChI

InChI=1S/C16H16N2/c1-16(2)11-13-5-3-4-6-14(13)15(18-16)12-7-9-17-10-8-12/h3-10H,11H2,1-2H3

InChIKey

BUXTXSPUDAYQNF-UHFFFAOYSA-N

Compound name

3,3-dimethyl-1-pyridin-4-yl-4H-isoquinoline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 236.13135 Da
Monoisotopic Mass: 2.8
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]+	237.138626	155.4
[M+Na]+	259.120568	164.5
[M-H]-	235.124074	160.3
[M+NH4]+	254.165173	173.3
[M+K]+	275.094508	159.3
[M+H-H2O]+	219.128610	145.9
[M+HCOO]-	281.129551	174.8
[M+CH3COO]-	295.145201	167.4
[M+Na-2H]-	257.106016	163.9
[M]+	236.13080142	154.3
[M]-	236.13189858	154.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe