CID 155933868

3-(but-3-yn-1-yl)-1h-indole

Structural Information

Molecular Formula

C₁₂H₁₁N

SMILES

C#CCCC1=CNC2=CC=CC=C21

InChI

InChI=1S/C12H11N/c1-2-3-6-10-9-13-12-8-5-4-7-11(10)12/h1,4-5,7-9,13H,3,6H2

InChIKey

SNMNIUIONXOEDH-UHFFFAOYSA-N

Compound name

3-but-3-ynyl-1H-indole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 169.08914 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]+	170.09642	138.4
[M+Na]+	192.07836	152.0
[M+NH4]+	187.12296	144.2
[M+K]+	208.05230	142.6
[M-H]-	168.08186	132.5
[M+Na-2H]-	190.06381	142.4
[M]+	169.08859	137.9
[M]-	169.08969	137.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.