CID 11275982

185619-66-3

Structural Information

Molecular Formula

C₁₃H₁₅NO₂

SMILES

CC(C)(C)OC(=O)NC1=CC=CC(=C1)C#C

InChI

InChI=1S/C13H15NO2/c1-5-10-7-6-8-11(9-10)14-12(15)16-13(2,3)4/h1,6-9H,2-4H3,(H,14,15)

InChIKey

OVWBYRQRBCBWDM-UHFFFAOYSA-N

Compound name

tert-butyl N-(3-ethynylphenyl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 86
Patents: 217.11028 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]+	218.11756	150.6
[M+Na]+	240.09950	161.3
[M+NH4]+	235.14410	154.3
[M+K]+	256.07344	153.0
[M-H]-	216.10300	143.9
[M+Na-2H]-	238.08495	153.3
[M]+	217.10973	149.3
[M]-	217.11083	149.3

Literature stripe

literature stripe

Patent stripe

patents stripe