CID 505351

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

Structural Information

Molecular Formula
C25H25Cl2N5O3
SMILES
CN(C)C1=NC(=NC=C1)C(=O)CC(=O)N(CC2=CC(=C(C=C2)Cl)Cl)C3=CC=C(C=C3)C(=O)N(C)C
InChI
InChI=1S/C25H25Cl2N5O3/c1-30(2)22-11-12-28-24(29-22)21(33)14-23(34)32(15-16-5-10-19(26)20(27)13-16)18-8-6-17(7-9-18)25(35)31(3)4/h5-13H,14-15H2,1-4H3
InChIKey
FNGIMBYYLGISGX-UHFFFAOYSA-N
Compound name
4-[(3,4-dichlorophenyl)methyl-[3-[4-(dimethylamino)pyrimidin-2-yl]-3-oxopropanoyl]amino]-N,N-dimethylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

513.1334 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.14068 218.3
[M+Na]+ 536.12262 223.4
[M-H]- 512.12612 228.4
[M+NH4]+ 531.16722 223.7
[M+K]+ 552.09656 220.0
[M+H-H2O]+ 496.13066 207.0
[M+HCOO]- 558.13160 230.9
[M+CH3COO]- 572.14725 256.9
[M+Na-2H]- 534.10807 216.2
[M]+ 513.13285 227.3
[M]- 513.13395 227.3
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.