CID 11708812

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

Structural Information

Molecular Formula
C16H18N2O2
SMILES
CC1=CC(=CC(=C1)CN2C(=O)C=CN(C2=O)CC=C)C
InChI
InChI=1S/C16H18N2O2/c1-4-6-17-7-5-15(19)18(16(17)20)11-14-9-12(2)8-13(3)10-14/h4-5,7-10H,1,6,11H2,2-3H3
InChIKey
CXMGCABMSAMESM-UHFFFAOYSA-N
Compound name
3-[(3,5-dimethylphenyl)methyl]-1-prop-2-enylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

270.13684 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.14412 160.9
[M+Na]+ 293.12606 172.1
[M-H]- 269.12956 165.9
[M+NH4]+ 288.17066 175.4
[M+K]+ 309.10000 166.7
[M+H-H2O]+ 253.13410 152.2
[M+HCOO]- 315.13504 182.9
[M+CH3COO]- 329.15069 201.0
[M+Na-2H]- 291.11151 164.4
[M]+ 270.13629 164.5
[M]- 270.13739 164.5
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.