CID 45592

15741-79-4

Structural Information

Molecular Formula

C₁₇H₁₈N₂

SMILES

C1=CC=C(C=C1)CNCCC2=CNC3=CC=CC=C32

InChI

InChI=1S/C17H18N2/c1-2-6-14(7-3-1)12-18-11-10-15-13-19-17-9-5-4-8-16(15)17/h1-9,13,18-19H,10-12H2

InChIKey

PRRZWJAGZHENJJ-UHFFFAOYSA-N

Compound name

N-benzyl-2-(1H-indol-3-yl)ethanamine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 10
References: 54
Patents: 250.147 Da
Monoisotopic Mass: 3.6
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]+	251.154276	156.2
[M+Na]+	273.136218	163.6
[M-H]-	249.139724	161.1
[M+NH4]+	268.180823	173.7
[M+K]+	289.110158	157.0
[M+H-H2O]+	233.144260	148.0
[M+HCOO]-	295.145201	179.9
[M+CH3COO]-	309.160851	168.0
[M+Na-2H]-	271.121666	163.5
[M]+	250.14645142	155.7
[M]-	250.14754858	155.7

Literature stripe

literature stripe

Patent stripe

patents stripe