CID 489883

1-(prop-2-yn-1-yl)pyrimidine-2,4(1h,3h)-dione

Structural Information

Molecular Formula
C7H6N2O2
SMILES
C#CCN1C=CC(=O)NC1=O
InChI
InChI=1S/C7H6N2O2/c1-2-4-9-5-3-6(10)8-7(9)11/h1,3,5H,4H2,(H,8,10,11)
InChIKey
SDVSAGDRFBEIDA-UHFFFAOYSA-N
Compound name
1-prop-2-ynylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

8
Patents

150.04292 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 151.05020 126.8
[M+Na]+ 173.03214 138.7
[M-H]- 149.03564 125.4
[M+NH4]+ 168.07674 142.7
[M+K]+ 189.00608 134.9
[M+H-H2O]+ 133.04018 114.1
[M+HCOO]- 195.04112 142.8
[M+CH3COO]- 209.05677 180.3
[M+Na-2H]- 171.01759 132.9
[M]+ 150.04237 121.1
[M]- 150.04347 121.1
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