CID 505280

N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-yl-n-[3-(trifluoromethyl)phenyl]propanamide

Structural Information

Molecular Formula
C21H14Cl2F3N3O2
SMILES
C1=CC(=CC(=C1)N(CC2=CC(=C(C=C2)Cl)Cl)C(=O)CC(=O)C3=NC=CC=N3)C(F)(F)F
InChI
InChI=1S/C21H14Cl2F3N3O2/c22-16-6-5-13(9-17(16)23)12-29(15-4-1-3-14(10-15)21(24,25)26)19(31)11-18(30)20-27-7-2-8-28-20/h1-10H,11-12H2
InChIKey
CWYNVBIFWHPQPN-UHFFFAOYSA-N
Compound name
N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-yl-N-[3-(trifluoromethyl)phenyl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

467.0415 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.04878 199.5
[M+Na]+ 490.03072 207.8
[M-H]- 466.03422 203.2
[M+NH4]+ 485.07532 206.2
[M+K]+ 506.00466 200.3
[M+H-H2O]+ 450.03876 186.5
[M+HCOO]- 512.03970 206.1
[M+CH3COO]- 526.05535 234.1
[M+Na-2H]- 488.01617 200.2
[M]+ 467.04095 201.7
[M]- 467.04205 201.7
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

No patent data available for this compound.