CID 505249

3-[(3,4-dichlorophenyl)methyl-[3-[4-(methylamino)pyrimidin-2-yl]-3-oxo-propanoyl]amino]-n,n-dimethyl-benzamide

Structural Information

Molecular Formula
C24H23Cl2N5O3
SMILES
CNC1=NC(=NC=C1)C(=O)CC(=O)N(CC2=CC(=C(C=C2)Cl)Cl)C3=CC=CC(=C3)C(=O)N(C)C
InChI
InChI=1S/C24H23Cl2N5O3/c1-27-21-9-10-28-23(29-21)20(32)13-22(33)31(14-15-7-8-18(25)19(26)11-15)17-6-4-5-16(12-17)24(34)30(2)3/h4-12H,13-14H2,1-3H3,(H,27,28,29)
InChIKey
NOHUZAWJXDBXBN-UHFFFAOYSA-N
Compound name
3-[(3,4-dichlorophenyl)methyl-[3-[4-(methylamino)pyrimidin-2-yl]-3-oxopropanoyl]amino]-N,N-dimethylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

499.1178 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.12508 215.0
[M+Na]+ 522.10702 220.3
[M-H]- 498.11052 223.9
[M+NH4]+ 517.15162 220.4
[M+K]+ 538.08096 215.8
[M+H-H2O]+ 482.11506 204.0
[M+HCOO]- 544.11600 227.4
[M+CH3COO]- 558.13165 251.2
[M+Na-2H]- 520.09247 214.0
[M]+ 499.11725 222.4
[M]- 499.11835 222.4
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.