CID 505206

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

Structural Information

Molecular Formula
C24H23ClN4O3
SMILES
CC1=C(C=C(C=C1)CN(C2=CC=CC(=C2)C(=O)N(C)C)C(=O)CC(=O)C3=NC=CC=N3)Cl
InChI
InChI=1S/C24H23ClN4O3/c1-16-8-9-17(12-20(16)25)15-29(19-7-4-6-18(13-19)24(32)28(2)3)22(31)14-21(30)23-26-10-5-11-27-23/h4-13H,14-15H2,1-3H3
InChIKey
QEWBYKYSLGIJFH-UHFFFAOYSA-N
Compound name
3-[(3-chloro-4-methylphenyl)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

450.14587 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.15315 206.3
[M+Na]+ 473.13509 211.3
[M-H]- 449.13859 215.6
[M+NH4]+ 468.17969 213.0
[M+K]+ 489.10903 207.3
[M+H-H2O]+ 433.14313 194.6
[M+HCOO]- 495.14407 222.5
[M+CH3COO]- 509.15972 241.5
[M+Na-2H]- 471.12054 205.9
[M]+ 450.14532 212.2
[M]- 450.14642 212.2
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.