CID 82492

10249-13-5

Structural Information

Molecular Formula

C₁₇H₁₆N

SMILES

C1=CC=C(C=C1)CC[N+]2=CC3=CC=CC=C3C=C2

InChI

InChI=1S/C17H16N/c1-2-6-15(7-3-1)10-12-18-13-11-16-8-4-5-9-17(16)14-18/h1-9,11,13-14H,10,12H2/q+1

InChIKey

DMZARGLVDWKKQW-UHFFFAOYSA-N

Compound name

2-(2-phenylethyl)isoquinolin-2-ium

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 234.12828 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]+	235.13556	156.5
[M+Na]+	257.11750	163.9
[M-H]-	233.12100	162.5
[M+NH4]+	252.16210	173.2
[M+K]+	273.09144	152.8
[M+H-H2O]+	217.12554	150.3
[M+HCOO]-	279.12648	177.8
[M+CH3COO]-	293.14213	186.3
[M+Na-2H]-	255.10295	167.2
[M]+	234.12773	154.9
[M]-	234.12883	154.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe