CID 12344107

62365-78-0

Structural Information

Molecular Formula

C₁₀H₇N

SMILES

C#CC1=CNC2=CC=CC=C21

InChI

InChI=1S/C10H7N/c1-2-8-7-11-10-6-4-3-5-9(8)10/h1,3-7,11H

InChIKey

UJJFTIBNCODKOS-UHFFFAOYSA-N

Compound name

3-ethynyl-1H-indole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 78
Patents: 141.05785 Da
Monoisotopic Mass: 2.5
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]+	142.06513	131.6
[M+Na]+	164.04707	144.4
[M-H]-	140.05057	132.2
[M+NH4]+	159.09167	151.7
[M+K]+	180.02101	137.3
[M+H-H2O]+	124.05511	119.7
[M+HCOO]-	186.05605	149.3
[M+CH3COO]-	200.07170	144.1
[M+Na-2H]-	162.03252	138.1
[M]+	141.05730	125.8
[M]-	141.05840	125.8

Literature stripe

literature stripe

Patent stripe

patents stripe