CID 564587

272442-27-0

Structural Information

Molecular Formula

C₁₄H₁₆N₂

SMILES

C1CN(CC2=C1NC=C2)CC3=CC=CC=C3

InChI

InChI=1S/C14H16N2/c1-2-4-12(5-3-1)10-16-9-7-14-13(11-16)6-8-15-14/h1-6,8,15H,7,9-11H2

InChIKey

RRLDTKNWNRBUBK-UHFFFAOYSA-N

Compound name

5-benzyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 9
Patents: 212.13135 Da
Monoisotopic Mass: 2.1
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]+	213.13863	148.1
[M+Na]+	235.12057	154.7
[M-H]-	211.12407	151.0
[M+NH4]+	230.16517	165.9
[M+K]+	251.09451	149.3
[M+H-H2O]+	195.12861	139.7
[M+HCOO]-	257.12955	166.2
[M+CH3COO]-	271.14520	159.4
[M+Na-2H]-	233.10602	153.2
[M]+	212.13080	143.4
[M]-	212.13190	143.4

Literature stripe

literature stripe

Patent stripe

patents stripe