CID 505336

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

Structural Information

Molecular Formula
C23H19Cl2FN4O3
SMILES
CN(C)C(=O)C1=CC(=CC=C1)N(CC2=CC(=C(C=C2)Cl)Cl)C(=O)C(C(=O)C3=NC=CC=N3)F
InChI
InChI=1S/C23H19Cl2FN4O3/c1-29(2)22(32)15-5-3-6-16(12-15)30(13-14-7-8-17(24)18(25)11-14)23(33)19(26)20(31)21-27-9-4-10-28-21/h3-12,19H,13H2,1-2H3
InChIKey
CBYBPCIEAHLLHH-UHFFFAOYSA-N
Compound name
3-[(3,4-dichlorophenyl)methyl-(2-fluoro-3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

488.08182 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.08910 206.0
[M+Na]+ 511.07104 211.7
[M-H]- 487.07454 213.5
[M+NH4]+ 506.11564 211.8
[M+K]+ 527.04498 207.1
[M+H-H2O]+ 471.07908 194.5
[M+HCOO]- 533.08002 215.8
[M+CH3COO]- 547.09567 245.4
[M+Na-2H]- 509.05649 204.3
[M]+ 488.08127 212.0
[M]- 488.08237 212.0
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.