CID 505143

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

Structural Information

Molecular Formula
C21H14Cl2F3N3O4S
SMILES
C1=CC(=CC(=C1)S(=O)(=O)C(F)(F)F)N(CC2=CC(=C(C=C2)Cl)Cl)C(=O)CC(=O)C3=NC=CC=N3
InChI
InChI=1S/C21H14Cl2F3N3O4S/c22-16-6-5-13(9-17(16)23)12-29(19(31)11-18(30)20-27-7-2-8-28-20)14-3-1-4-15(10-14)34(32,33)21(24,25)26/h1-10H,11-12H2
InChIKey
GGNRYKCTSAISRQ-UHFFFAOYSA-N
Compound name
N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-yl-N-[3-(trifluoromethylsulfonyl)phenyl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

531.0034 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 532.01068 207.8
[M+Na]+ 553.99262 216.0
[M-H]- 529.99612 212.4
[M+NH4]+ 549.03722 212.4
[M+K]+ 569.96656 209.3
[M+H-H2O]+ 514.00066 196.1
[M+HCOO]- 576.00160 209.0
[M+CH3COO]- 590.01725 240.5
[M+Na-2H]- 551.97807 208.8
[M]+ 531.00285 212.9
[M]- 531.00395 212.9
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.