CID 505271

N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-yl-n-[4-(pyrrolidine-1-carbonyl)phenyl]propanamide

Structural Information

Molecular Formula
C25H22Cl2N4O3
SMILES
C1CCN(C1)C(=O)C2=CC=C(C=C2)N(CC3=CC(=C(C=C3)Cl)Cl)C(=O)CC(=O)C4=NC=CC=N4
InChI
InChI=1S/C25H22Cl2N4O3/c26-20-9-4-17(14-21(20)27)16-31(23(33)15-22(32)24-28-10-3-11-29-24)19-7-5-18(6-8-19)25(34)30-12-1-2-13-30/h3-11,14H,1-2,12-13,15-16H2
InChIKey
CPBLOOIYAHCBCE-UHFFFAOYSA-N
Compound name
N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-yl-N-[4-(pyrrolidine-1-carbonyl)phenyl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

496.1069 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.11418 213.0
[M+Na]+ 519.09612 217.4
[M-H]- 495.09962 221.5
[M+NH4]+ 514.14072 217.8
[M+K]+ 535.07006 211.0
[M+H-H2O]+ 479.10416 200.4
[M+HCOO]- 541.10510 219.9
[M+CH3COO]- 555.12075 219.3
[M+Na-2H]- 517.08157 209.1
[M]+ 496.10635 215.8
[M]- 496.10745 215.8
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.