CID 11623373

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

Structural Information

Molecular Formula
C16H18N2O3
SMILES
CC1=CC(=CC(=C1)CN2C(=O)C=CN(C2=O)CC(=O)C)C
InChI
InChI=1S/C16H18N2O3/c1-11-6-12(2)8-14(7-11)10-18-15(20)4-5-17(16(18)21)9-13(3)19/h4-8H,9-10H2,1-3H3
InChIKey
ZPAXIPNTJLKOQD-UHFFFAOYSA-N
Compound name
3-[(3,5-dimethylphenyl)methyl]-1-(2-oxopropyl)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

286.13174 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.13902 163.5
[M+Na]+ 309.12096 174.3
[M-H]- 285.12446 168.7
[M+NH4]+ 304.16556 177.2
[M+K]+ 325.09490 170.0
[M+H-H2O]+ 269.12900 154.8
[M+HCOO]- 331.12994 184.7
[M+CH3COO]- 345.14559 204.1
[M+Na-2H]- 307.10641 165.9
[M]+ 286.13119 167.9
[M]- 286.13229 167.9
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.