CID 209791

20390-40-3

Structural Information

Molecular Formula

C₁₇H₁₈N₂

SMILES

CCC1(CC2=CC=CC=C2C(=N1)C3=CC=NC=C3)C

InChI

InChI=1S/C17H18N2/c1-3-17(2)12-14-6-4-5-7-15(14)16(19-17)13-8-10-18-11-9-13/h4-11H,3,12H2,1-2H3

InChIKey

XZGQVCVQIJTOQX-UHFFFAOYSA-N

Compound name

3-ethyl-3-methyl-1-pyridin-4-yl-4H-isoquinoline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 250.147 Da
Monoisotopic Mass: 3.3
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]+	251.15428	159.9
[M+Na]+	273.13622	168.6
[M-H]-	249.13972	164.7
[M+NH4]+	268.18082	177.3
[M+K]+	289.11016	163.1
[M+H-H2O]+	233.14426	150.2
[M+HCOO]-	295.14520	178.9
[M+CH3COO]-	309.16085	171.5
[M+Na-2H]-	271.12167	167.9
[M]+	250.14645	159.2
[M]-	250.14755	159.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe