CID 21345

5275-04-7

Structural Information

Molecular Formula

C₁₄H₁₂N₂

SMILES

C1=CC=C2C(=C1)C(=CN2)CC3=CN=CC=C3

InChI

InChI=1S/C14H12N2/c1-2-6-14-13(5-1)12(10-16-14)8-11-4-3-7-15-9-11/h1-7,9-10,16H,8H2

InChIKey

ORBYFAFBEOHNKJ-UHFFFAOYSA-N

Compound name

3-(pyridin-3-ylmethyl)-1H-indole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 208.10005 Da
Monoisotopic Mass: 3.1
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]+	209.10733	144.3
[M+Na]+	231.08927	154.0
[M-H]-	207.09277	148.3
[M+NH4]+	226.13387	162.5
[M+K]+	247.06321	147.9
[M+H-H2O]+	191.09731	136.1
[M+HCOO]-	253.09825	166.6
[M+CH3COO]-	267.11390	157.2
[M+Na-2H]-	229.07472	152.5
[M]+	208.09950	143.9
[M]-	208.10060	143.9

Literature stripe

literature stripe

Patent stripe

patents stripe