CID 2918332

512840-45-8

Structural Information

Molecular Formula
C20H17F3N2O3
SMILES
CC1=C(C(NC(=O)N1)C2=CC=C(C=C2)C(F)(F)F)C(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C20H17F3N2O3/c1-12-16(18(26)28-11-13-5-3-2-4-6-13)17(25-19(27)24-12)14-7-9-15(10-8-14)20(21,22)23/h2-10,17H,11H2,1H3,(H2,24,25,27)
InChIKey
CRJLZKUONIFOEQ-UHFFFAOYSA-N
Compound name
benzyl 6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

390.11914 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.12642 191.1
[M+Na]+ 413.10836 197.7
[M-H]- 389.11186 191.4
[M+NH4]+ 408.15296 197.8
[M+K]+ 429.08230 190.4
[M+H-H2O]+ 373.11640 178.5
[M+HCOO]- 435.11734 201.1
[M+CH3COO]- 449.13299 214.6
[M+Na-2H]- 411.09381 190.7
[M]+ 390.11859 184.0
[M]- 390.11969 184.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe