CID 505157

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

Structural Information

Molecular Formula
C23H20F2N4O3
SMILES
CN(C)C(=O)C1=CC(=CC=C1)N(CC2=CC(=C(C=C2)F)F)C(=O)CC(=O)C3=NC=CC=N3
InChI
InChI=1S/C23H20F2N4O3/c1-28(2)23(32)16-5-3-6-17(12-16)29(14-15-7-8-18(24)19(25)11-15)21(31)13-20(30)22-26-9-4-10-27-22/h3-12H,13-14H2,1-2H3
InChIKey
BJPVXQWFKYXSSH-UHFFFAOYSA-N
Compound name
3-[(3,4-difluorophenyl)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

438.15036 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.15764 203.1
[M+Na]+ 461.13958 207.9
[M-H]- 437.14308 209.9
[M+NH4]+ 456.18418 209.2
[M+K]+ 477.11352 204.5
[M+H-H2O]+ 421.14762 188.9
[M+HCOO]- 483.14856 221.9
[M+CH3COO]- 497.16421 240.4
[M+Na-2H]- 459.12503 202.2
[M]+ 438.14981 203.9
[M]- 438.15091 203.9
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.