CID 489882

2,4(1h,3h)-pyrimidinedione, 5-methyl-1-(2-propynyl)-

Structural Information

Molecular Formula
C8H8N2O2
SMILES
CC1=CN(C(=O)NC1=O)CC#C
InChI
InChI=1S/C8H8N2O2/c1-3-4-10-5-6(2)7(11)9-8(10)12/h1,5H,4H2,2H3,(H,9,11,12)
InChIKey
ZUMHKCBZOOHRSN-UHFFFAOYSA-N
Compound name
5-methyl-1-prop-2-ynylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

6
Patents

164.05858 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.06586 130.3
[M+Na]+ 187.04780 142.5
[M-H]- 163.05130 129.1
[M+NH4]+ 182.09240 145.9
[M+K]+ 203.02174 138.6
[M+H-H2O]+ 147.05584 117.6
[M+HCOO]- 209.05678 146.0
[M+CH3COO]- 223.07243 184.1
[M+Na-2H]- 185.03325 135.2
[M]+ 164.05803 125.2
[M]- 164.05913 125.2
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.