CID 102407722

1051853-09-8

Structural Information

Molecular Formula

C₁₂H₁₃NO₂

SMILES

CC(C)(C)OC(=O)C#CC1=CN=CC=C1

InChI

InChI=1S/C12H13NO2/c1-12(2,3)15-11(14)7-6-10-5-4-8-13-9-10/h4-5,8-9H,1-3H3

InChIKey

ARPYKBRHYYRCJI-UHFFFAOYSA-N

Compound name

tert-butyl 3-pyridin-3-ylprop-2-ynoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 203.09464 Da
Monoisotopic Mass: 2.3
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]+	204.101916	148.8
[M+Na]+	226.083858	158.0
[M-H]-	202.087364	149.3
[M+NH4]+	221.128463	164.5
[M+K]+	242.057798	154.9
[M+H-H2O]+	186.091900	136.1
[M+HCOO]-	248.092841	163.6
[M+CH3COO]-	262.108491	190.9
[M+Na-2H]-	224.069306	153.5
[M]+	203.09409142	144.6
[M]-	203.09518858	144.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.