CID 505197

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

Structural Information

Molecular Formula
C24H24N4O3S
SMILES
CN(C)C(=O)C1=CC(=CC=C1)N(CC2=CC=C(C=C2)SC)C(=O)CC(=O)C3=NC=CC=N3
InChI
InChI=1S/C24H24N4O3S/c1-27(2)24(31)18-6-4-7-19(14-18)28(16-17-8-10-20(32-3)11-9-17)22(30)15-21(29)23-25-12-5-13-26-23/h4-14H,15-16H2,1-3H3
InChIKey
CQHTYURPRFWYEU-UHFFFAOYSA-N
Compound name
N,N-dimethyl-3-[(4-methylsulfanylphenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.15692 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.16420 207.5
[M+Na]+ 471.14614 210.9
[M-H]- 447.14964 216.4
[M+NH4]+ 466.19074 213.7
[M+K]+ 487.12008 207.3
[M+H-H2O]+ 431.15418 195.6
[M+HCOO]- 493.15512 223.1
[M+CH3COO]- 507.17077 240.1
[M+Na-2H]- 469.13159 206.6
[M]+ 448.15637 212.4
[M]- 448.15747 212.4
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.