CID 249238

2-acetoacetamidopyrimidine

Structural Information

Molecular Formula
C8H9N3O2
SMILES
CC(=O)CC(=O)NC1=NC=CC=N1
InChI
InChI=1S/C8H9N3O2/c1-6(12)5-7(13)11-8-9-3-2-4-10-8/h2-4H,5H2,1H3,(H,9,10,11,13)
InChIKey
HJCURYUYALHXRK-UHFFFAOYSA-N
Compound name
3-oxo-N-pyrimidin-2-ylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

2
Patents

179.06947 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.076746 136.9
[M+Na]+ 202.058688 143.9
[M-H]- 178.062194 137.8
[M+NH4]+ 197.103293 153.6
[M+K]+ 218.032628 142.7
[M+H-H2O]+ 162.066730 129.1
[M+HCOO]- 224.067671 159.1
[M+CH3COO]- 238.083321 181.8
[M+Na-2H]- 200.044136 143.7
[M]+ 179.06892142 136.8
[M]- 179.07001858 136.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe