CID 12367105

2-pyrimidineacetic acid ethyl ester

Structural Information

Molecular Formula

C₈H₁₀N₂O₂

SMILES

CCOC(=O)CC1=NC=CC=N1

InChI

InChI=1S/C8H10N2O2/c1-2-12-8(11)6-7-9-4-3-5-10-7/h3-5H,2,6H2,1H3

InChIKey

DZQZAEMLHNEMEN-UHFFFAOYSA-N

Compound name

ethyl 2-pyrimidin-2-ylacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 81
Patents: 166.07423 Da
Monoisotopic Mass: 0.4
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]+	167.08151	133.7
[M+Na]+	189.06345	141.7
[M-H]-	165.06695	134.6
[M+NH4]+	184.10805	151.5
[M+K]+	205.03739	140.7
[M+H-H2O]+	149.07149	126.2
[M+HCOO]-	211.07243	155.7
[M+CH3COO]-	225.08808	177.0
[M+Na-2H]-	187.04890	141.4
[M]+	166.07368	135.8
[M]-	166.07478	135.8

Literature stripe

literature stripe

Patent stripe

patents stripe