CID 15958306

3-[(3,5-dimethylphenyl)methyl]-1-prop-2-ynyl-pyrimidine-2,4-dione

Structural Information

Molecular Formula
C16H16N2O2
SMILES
CC1=CC(=CC(=C1)CN2C(=O)C=CN(C2=O)CC#C)C
InChI
InChI=1S/C16H16N2O2/c1-4-6-17-7-5-15(19)18(16(17)20)11-14-9-12(2)8-13(3)10-14/h1,5,7-10H,6,11H2,2-3H3
InChIKey
ZHFVOXOYZWXMTB-UHFFFAOYSA-N
Compound name
3-[(3,5-dimethylphenyl)methyl]-1-prop-2-ynylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

268.1212 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.128476 159.7
[M+Na]+ 291.110418 172.3
[M-H]- 267.113924 161.9
[M+NH4]+ 286.155023 172.1
[M+K]+ 307.084358 165.8
[M+H-H2O]+ 251.118460 144.9
[M+HCOO]- 313.119401 175.4
[M+CH3COO]- 327.135051 206.3
[M+Na-2H]- 289.095866 161.8
[M]+ 268.12065142 156.9
[M]- 268.12174858 156.9
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.