CID 53260

16994-48-2

Structural Information

Molecular Formula

C₁₆H₁₄N₂

SMILES

C1=CC=C2C(=C1)C=CN=C2CCC3=CC=CC=N3

InChI

InChI=1S/C16H14N2/c1-2-7-15-13(5-1)10-12-18-16(15)9-8-14-6-3-4-11-17-14/h1-7,10-12H,8-9H2

InChIKey

RSBCTUPEIZFAAB-UHFFFAOYSA-N

Compound name

1-(2-pyridin-2-ylethyl)isoquinoline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 234.11569 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]+	235.12297	153.2
[M+Na]+	257.10491	161.4
[M-H]-	233.10841	157.6
[M+NH4]+	252.14951	168.9
[M+K]+	273.07885	155.6
[M+H-H2O]+	217.11295	143.5
[M+HCOO]-	279.11389	173.9
[M+CH3COO]-	293.12954	165.0
[M+Na-2H]-	255.09036	162.7
[M]+	234.11514	152.9
[M]-	234.11624	152.9

Literature stripe

literature stripe

Patent stripe

patents stripe