CID 376606

Nsc657617

Structural Information

Molecular Formula
C8H8N2O3
SMILES
C#CCOCN1C=CC(=O)NC1=O
InChI
InChI=1S/C8H8N2O3/c1-2-5-13-6-10-4-3-7(11)9-8(10)12/h1,3-4H,5-6H2,(H,9,11,12)
InChIKey
FELZLZWQZVDDGL-UHFFFAOYSA-N
Compound name
1-(prop-2-ynoxymethyl)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

180.0535 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.060776 132.9
[M+Na]+ 203.042718 144.1
[M-H]- 179.046224 131.2
[M+NH4]+ 198.087323 147.5
[M+K]+ 219.016658 140.7
[M+H-H2O]+ 163.050760 119.6
[M+HCOO]- 225.051701 148.7
[M+CH3COO]- 239.067351 184.9
[M+Na-2H]- 201.028166 138.5
[M]+ 180.05295142 128.7
[M]- 180.05404858 128.7
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

No patent data available for this compound.