CID 45080149

5-ethynyl-2(1h)-pyrimidinone

Structural Information

Molecular Formula
C6H4N2O
SMILES
C#CC1=CNC(=O)N=C1
InChI
InChI=1S/C6H4N2O/c1-2-5-3-7-6(9)8-4-5/h1,3-4H,(H,7,8,9)
InChIKey
LTBQNWHGFBPRNE-UHFFFAOYSA-N
Compound name
5-ethynyl-1H-pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

49
Patents

120.032364 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 121.03964 120.6
[M+Na]+ 143.02158 131.9
[M-H]- 119.02509 118.9
[M+NH4]+ 138.06619 137.3
[M+K]+ 158.99552 128.3
[M+H-H2O]+ 103.02962 107.9
[M+HCOO]- 165.03056 136.5
[M+CH3COO]- 179.04622 175.4
[M+Na-2H]- 141.00703 127.9
[M]+ 120.03182 113.5
[M]- 120.03291 113.5
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