CID 505304

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

488.08182 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.08910 208.0
[M+Na]+ 511.07104 214.8
[M-H]- 487.07454 215.7
[M+NH4]+ 506.11564 214.1
[M+K]+ 527.04498 209.7
[M+H-H2O]+ 471.07908 196.3
[M+HCOO]- 533.08002 218.6
[M+CH3COO]- 547.09567 245.8
[M+Na-2H]- 509.05649 206.3
[M]+ 488.08127 214.7
[M]- 488.08237 214.7
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.