CID 177798186

5-methoxy-3-(prop-2-yn-1-yl)pyrimidin-4(3h)-one

Structural Information

Molecular Formula
C8H8N2O2
SMILES
COC1=CN=CN(C1=O)CC#C
InChI
InChI=1S/C8H8N2O2/c1-3-4-10-6-9-5-7(12-2)8(10)11/h1,5-6H,4H2,2H3
InChIKey
HXXOWNJHPIIPCK-UHFFFAOYSA-N
Compound name
5-methoxy-3-prop-2-ynylpyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

164.05858 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.065856 128.4
[M+Na]+ 187.047798 140.0
[M-H]- 163.051304 128.0
[M+NH4]+ 182.092403 144.4
[M+K]+ 203.021738 137.3
[M+H-H2O]+ 147.055840 115.1
[M+HCOO]- 209.056781 145.4
[M+CH3COO]- 223.072431 186.1
[M+Na-2H]- 185.033246 134.7
[M]+ 164.05803142 125.3
[M]- 164.05912858 125.3
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.