CID 42605

N-(alpha-propargyloxyethyl)indole

Structural Information

Molecular Formula

C₁₃H₁₃NO

SMILES

CC(N1C=CC2=CC=CC=C21)OCC#C

InChI

InChI=1S/C13H13NO/c1-3-10-15-11(2)14-9-8-12-6-4-5-7-13(12)14/h1,4-9,11H,10H2,2H3

InChIKey

NEJYXXUKKLLKNF-UHFFFAOYSA-N

Compound name

1-(1-prop-2-ynoxyethyl)indole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 199.09972 Da
Monoisotopic Mass: 2.4
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]+	200.106996	146.5
[M+Na]+	222.088938	158.0
[M-H]-	198.092444	147.8
[M+NH4]+	217.133543	164.9
[M+K]+	238.062878	151.9
[M+H-H2O]+	182.096980	133.5
[M+HCOO]-	244.097921	163.8
[M+CH3COO]-	258.113571	193.2
[M+Na-2H]-	220.074386	150.8
[M]+	199.09917142	143.8
[M]-	199.10026858	143.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.