CID 11630997

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

Structural Information

Molecular Formula
C15H15F3N2O2
SMILES
CC1=CC(=CC(=C1)CN2C(=O)C=CN(C2=O)CC(F)(F)F)C
InChI
InChI=1S/C15H15F3N2O2/c1-10-5-11(2)7-12(6-10)8-20-13(21)3-4-19(14(20)22)9-15(16,17)18/h3-7H,8-9H2,1-2H3
InChIKey
USLYJHKYXVDKBU-UHFFFAOYSA-N
Compound name
3-[(3,5-dimethylphenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

312.10855 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.11583 168.2
[M+Na]+ 335.09777 180.1
[M-H]- 311.10127 169.5
[M+NH4]+ 330.14237 181.0
[M+K]+ 351.07171 174.5
[M+H-H2O]+ 295.10581 157.1
[M+HCOO]- 357.10675 185.3
[M+CH3COO]- 371.12240 206.7
[M+Na-2H]- 333.08322 171.0
[M]+ 312.10800 168.0
[M]- 312.10910 168.0
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.