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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.10773 151.9
[M+Na]+ 257.08967 161.2
[M-H]- 233.09317 151.0
[M+NH4]+ 252.13427 165.1
[M+K]+ 273.06361 159.1
[M+H-H2O]+ 217.09771 138.2
[M+HCOO]- 279.09865 165.5
[M+CH3COO]- 293.11430 197.4
[M+Na-2H]- 255.07512 156.2
[M]+ 234.09990 149.8
[M]- 234.10100 149.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.