CID 5274237

Chembl245068

Structural Information

Molecular Formula
C14H20N2O4
SMILES
CCCCCC#CC1=CN(C(=O)NC1=O)COCCO
InChI
InChI=1S/C14H20N2O4/c1-2-3-4-5-6-7-12-10-16(11-20-9-8-17)14(19)15-13(12)18/h10,17H,2-5,8-9,11H2,1H3,(H,15,18,19)
InChIKey
HKQOLURKIIFDNM-UHFFFAOYSA-N
Compound name
5-hept-1-ynyl-1-(2-hydroxyethoxymethyl)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

280.1423 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.14958 160.1
[M+Na]+ 303.13152 169.4
[M-H]- 279.13502 156.7
[M+NH4]+ 298.17612 170.8
[M+K]+ 319.10546 164.7
[M+H-H2O]+ 263.13956 146.2
[M+HCOO]- 325.14050 173.1
[M+CH3COO]- 339.15615 200.7
[M+Na-2H]- 301.11697 161.8
[M]+ 280.14175 157.7
[M]- 280.14285 157.7
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.