CID 25023

10166-07-1

Structural Information

Molecular Formula

C₁₆H₁₇N

SMILES

C1CN(CC2=CC=CC=C21)CC3=CC=CC=C3

InChI

InChI=1S/C16H17N/c1-2-6-14(7-3-1)12-17-11-10-15-8-4-5-9-16(15)13-17/h1-9H,10-13H2

InChIKey

PYVNEEKPCDOMIN-UHFFFAOYSA-N

Compound name

2-benzyl-3,4-dihydro-1H-isoquinoline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 68
Patents: 223.1361 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]+	224.14338	150.7
[M+Na]+	246.12532	156.7
[M-H]-	222.12882	155.9
[M+NH4]+	241.16992	168.1
[M+K]+	262.09926	151.7
[M+H-H2O]+	206.13336	141.9
[M+HCOO]-	268.13430	170.0
[M+CH3COO]-	282.14995	162.2
[M+Na-2H]-	244.11077	158.1
[M]+	223.13555	147.0
[M]-	223.13665	147.0

Literature stripe

literature stripe

Patent stripe

patents stripe