CID 29980128

467435-75-2

Structural Information

Molecular Formula

C₁₁H₁₃NO₂

SMILES

CC(C)(C)OC(=O)N1C=CC=C1C#C

InChI

InChI=1S/C11H13NO2/c1-5-9-7-6-8-12(9)10(13)14-11(2,3)4/h1,6-8H,2-4H3

InChIKey

BXYGCGZVOKUUCH-UHFFFAOYSA-N

Compound name

tert-butyl 2-ethynylpyrrole-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 191.09464 Da
Monoisotopic Mass: 2.2
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]+	192.10192	145.3
[M+Na]+	214.08386	155.6
[M-H]-	190.08736	146.3
[M+NH4]+	209.12846	163.3
[M+K]+	230.05780	152.9
[M+H-H2O]+	174.09190	133.2
[M+HCOO]-	236.09284	161.1
[M+CH3COO]-	250.10849	189.9
[M+Na-2H]-	212.06931	147.9
[M]+	191.09409	141.9
[M]-	191.09519	141.9

Literature stripe

literature stripe

Patent stripe

patents stripe