CID 452912

1(ohetome)-6(phethynyl)t

Structural Information

Molecular Formula
C16H16N2O4
SMILES
CC1=C(N(C(=O)NC1=O)COCCO)C#CC2=CC=CC=C2
InChI
InChI=1S/C16H16N2O4/c1-12-14(8-7-13-5-3-2-4-6-13)18(11-22-10-9-19)16(21)17-15(12)20/h2-6,19H,9-11H2,1H3,(H,17,20,21)
InChIKey
ILALPBPUIYQOBN-UHFFFAOYSA-N
Compound name
1-(2-hydroxyethoxymethyl)-5-methyl-6-(2-phenylethynyl)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

300.111 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.11828 168.8
[M+Na]+ 323.10022 179.5
[M-H]- 299.10372 168.2
[M+NH4]+ 318.14482 178.4
[M+K]+ 339.07416 172.8
[M+H-H2O]+ 283.10826 153.9
[M+HCOO]- 345.10920 182.1
[M+CH3COO]- 359.12485 203.6
[M+Na-2H]- 321.08567 170.5
[M]+ 300.11045 164.7
[M]- 300.11155 164.7
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

patents stripe