CID 505319

2-chloro-4-[(3-chloro-benzyl)-(3-oxo-3-pyrimidin-2-yl-propionyl)-amino]-n,n-diethyl-benzamide

Structural Information

Molecular Formula
C25H24Cl2N4O3
SMILES
CCN(CC)C(=O)C1=C(C=C(C=C1)N(CC2=CC(=CC=C2)Cl)C(=O)CC(=O)C3=NC=CC=N3)Cl
InChI
InChI=1S/C25H24Cl2N4O3/c1-3-30(4-2)25(34)20-10-9-19(14-21(20)27)31(16-17-7-5-8-18(26)13-17)23(33)15-22(32)24-28-11-6-12-29-24/h5-14H,3-4,15-16H2,1-2H3
InChIKey
HWQQQADYUPPIMG-UHFFFAOYSA-N
Compound name
2-chloro-4-[(3-chlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-diethylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

498.12256 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.12984 214.4
[M+Na]+ 521.11178 219.4
[M-H]- 497.11528 222.7
[M+NH4]+ 516.15638 219.9
[M+K]+ 537.08572 214.3
[M+H-H2O]+ 481.11982 203.0
[M+HCOO]- 543.12076 225.4
[M+CH3COO]- 557.13641 247.6
[M+Na-2H]- 519.09723 213.0
[M]+ 498.12201 222.2
[M]- 498.12311 222.2
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.