CID 505159

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

Structural Information

Molecular Formula
C23H20ClFN4O3
SMILES
CN(C)C(=O)C1=CC(=CC=C1)N(CC2=C(C(=CC=C2)Cl)F)C(=O)CC(=O)C3=NC=CC=N3
InChI
InChI=1S/C23H20ClFN4O3/c1-28(2)23(32)15-6-3-8-17(12-15)29(14-16-7-4-9-18(24)21(16)25)20(31)13-19(30)22-26-10-5-11-27-22/h3-12H,13-14H2,1-2H3
InChIKey
OUVLYJJDPLUSLC-UHFFFAOYSA-N
Compound name
3-[(3-chloro-2-fluorophenyl)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

454.1208 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.12808 204.6
[M+Na]+ 477.11002 210.1
[M-H]- 453.11352 212.6
[M+NH4]+ 472.15462 211.1
[M+K]+ 493.08396 205.8
[M+H-H2O]+ 437.11806 192.0
[M+HCOO]- 499.11900 220.1
[M+CH3COO]- 513.13465 241.2
[M+Na-2H]- 475.09547 204.1
[M]+ 454.12025 209.1
[M]- 454.12135 209.1
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.