CID 5274235

1-(2-hydroxyethoxymethyl)-5-[2-(4-pentylphenyl)ethynyl]pyrimidine-2,4-dione

Structural Information

Molecular Formula
C20H24N2O4
SMILES
CCCCCC1=CC=C(C=C1)C#CC2=CN(C(=O)NC2=O)COCCO
InChI
InChI=1S/C20H24N2O4/c1-2-3-4-5-16-6-8-17(9-7-16)10-11-18-14-22(15-26-13-12-23)20(25)21-19(18)24/h6-9,14,23H,2-5,12-13,15H2,1H3,(H,21,24,25)
InChIKey
RFSHTOUQFVULHD-UHFFFAOYSA-N
Compound name
1-(2-hydroxyethoxymethyl)-5-[2-(4-pentylphenyl)ethynyl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

356.1736 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.18088 183.9
[M+Na]+ 379.16282 192.9
[M-H]- 355.16632 182.6
[M+NH4]+ 374.20742 191.3
[M+K]+ 395.13676 185.4
[M+H-H2O]+ 339.17086 168.2
[M+HCOO]- 401.17180 195.9
[M+CH3COO]- 415.18745 214.2
[M+Na-2H]- 377.14827 183.8
[M]+ 356.17305 180.9
[M]- 356.17415 180.9
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.