CID 505208

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

Structural Information

Molecular Formula
C23H21ClN4O3
SMILES
CN(C)C(=O)C1=CC(=CC=C1)N(CC2=CC(=CC=C2)Cl)C(=O)CC(=O)C3=NC=CC=N3
InChI
InChI=1S/C23H21ClN4O3/c1-27(2)23(31)17-7-4-9-19(13-17)28(15-16-6-3-8-18(24)12-16)21(30)14-20(29)22-25-10-5-11-26-22/h3-13H,14-15H2,1-2H3
InChIKey
SZCJBDUFUKEBKA-UHFFFAOYSA-N
Compound name
3-[(3-chlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

436.13022 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.13750 201.7
[M+Na]+ 459.11944 206.2
[M-H]- 435.12294 210.8
[M+NH4]+ 454.16404 208.7
[M+K]+ 475.09338 202.3
[M+H-H2O]+ 419.12748 189.9
[M+HCOO]- 481.12842 218.2
[M+CH3COO]- 495.14407 237.4
[M+Na-2H]- 457.10489 202.5
[M]+ 436.12967 206.7
[M]- 436.13077 206.7
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.