CID 11514068

5-oct-1-ynyl-1h-pyrimidine-2,4-dione

Structural Information

Molecular Formula
C12H16N2O2
SMILES
CCCCCCC#CC1=CNC(=O)NC1=O
InChI
InChI=1S/C12H16N2O2/c1-2-3-4-5-6-7-8-10-9-13-12(16)14-11(10)15/h9H,2-6H2,1H3,(H2,13,14,15,16)
InChIKey
MOLOESWHCDIHFK-UHFFFAOYSA-N
Compound name
5-oct-1-ynyl-1H-pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

220.12119 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.12847 148.9
[M+Na]+ 243.11041 158.5
[M-H]- 219.11391 145.5
[M+NH4]+ 238.15501 161.7
[M+K]+ 259.08435 152.9
[M+H-H2O]+ 203.11845 135.5
[M+HCOO]- 265.11939 162.1
[M+CH3COO]- 279.13504 190.4
[M+Na-2H]- 241.09586 152.0
[M]+ 220.12064 142.9
[M]- 220.12174 142.9
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

No patent data available for this compound.