CID 505161

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

Structural Information

Molecular Formula
C23H21FN4O3
SMILES
CN(C)C(=O)C1=CC(=CC=C1)N(CC2=CC=CC=C2F)C(=O)CC(=O)C3=NC=CC=N3
InChI
InChI=1S/C23H21FN4O3/c1-27(2)23(31)16-8-5-9-18(13-16)28(15-17-7-3-4-10-19(17)24)21(30)14-20(29)22-25-11-6-12-26-22/h3-13H,14-15H2,1-2H3
InChIKey
QMJAONMSXUXLLL-UHFFFAOYSA-N
Compound name
3-[(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

420.15976 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.16704 199.7
[M+Na]+ 443.14898 203.5
[M-H]- 419.15248 207.5
[M+NH4]+ 438.19358 206.2
[M+K]+ 459.12292 200.6
[M+H-H2O]+ 403.15702 186.3
[M+HCOO]- 465.15796 219.6
[M+CH3COO]- 479.17361 236.6
[M+Na-2H]- 441.13443 200.2
[M]+ 420.15921 201.1
[M]- 420.16031 201.1
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.