CID 85962293

680210-66-6

Structural Information

Molecular Formula

C₁₅H₁₅NO₂

SMILES

CC(C)(C)OC(=O)N1C2=CC=CC=C2C=C1C#C

InChI

InChI=1S/C15H15NO2/c1-5-12-10-11-8-6-7-9-13(11)16(12)14(17)18-15(2,3)4/h1,6-10H,2-4H3

InChIKey

MLGSLRLREFBJPO-UHFFFAOYSA-N

Compound name

tert-butyl 2-ethynylindole-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 241.11028 Da
Monoisotopic Mass: 3.6
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]+	242.11756	161.7
[M+Na]+	264.09950	173.8
[M-H]-	240.10300	163.5
[M+NH4]+	259.14410	179.0
[M+K]+	280.07344	168.0
[M+H-H2O]+	224.10754	149.3
[M+HCOO]-	286.10848	177.3
[M+CH3COO]-	300.12413	199.1
[M+Na-2H]-	262.08495	164.7
[M]+	241.10973	159.9
[M]-	241.11083	159.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe