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

literature stripe

Patent stripe

patents stripe