CID 165815020

2839156-48-6

Structural Information

Molecular Formula

C₁₂H₁₄N₂O₃

SMILES

CC(C)(C)OC(=O)COC1=CN=C(N=C1)C#C

InChI

InChI=1S/C12H14N2O3/c1-5-10-13-6-9(7-14-10)16-8-11(15)17-12(2,3)4/h1,6-7H,8H2,2-4H3

InChIKey

YWNKUYAETBYCOL-UHFFFAOYSA-N

Compound name

tert-butyl 2-(2-ethynylpyrimidin-5-yl)oxyacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 234.10045 Da
Monoisotopic Mass: 1.4
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]+	235.107726	151.9
[M+Na]+	257.089668	161.2
[M-H]-	233.093174	151.0
[M+NH4]+	252.134273	165.1
[M+K]+	273.063608	159.1
[M+H-H2O]+	217.097710	138.2
[M+HCOO]-	279.098651	165.5
[M+CH3COO]-	293.114301	197.4
[M+Na-2H]-	255.075116	156.2
[M]+	234.09990142	149.8
[M]-	234.10099858	149.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.