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]+ 269.12848 159.7
[M+Na]+ 291.11042 172.3
[M-H]- 267.11392 161.9
[M+NH4]+ 286.15502 172.1
[M+K]+ 307.08436 165.8
[M+H-H2O]+ 251.11846 144.9
[M+HCOO]- 313.11940 175.4
[M+CH3COO]- 327.13505 206.3
[M+Na-2H]- 289.09587 161.8
[M]+ 268.12065 156.9
[M]- 268.12175 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.