CID 505151

N-(3,4-dichloro-benzyl)-n-(3-methanesulfonyl-phenyl)-3-oxo-3-pyrimidin-2-yl-propionamide

Structural Information

Molecular Formula
C21H17Cl2N3O4S
SMILES
CS(=O)(=O)C1=CC=CC(=C1)N(CC2=CC(=C(C=C2)Cl)Cl)C(=O)CC(=O)C3=NC=CC=N3
InChI
InChI=1S/C21H17Cl2N3O4S/c1-31(29,30)16-5-2-4-15(11-16)26(13-14-6-7-17(22)18(23)10-14)20(28)12-19(27)21-24-8-3-9-25-21/h2-11H,12-13H2,1H3
InChIKey
NPHNRYPFNAGFHB-UHFFFAOYSA-N
Compound name
N-[(3,4-dichlorophenyl)methyl]-N-(3-methylsulfonylphenyl)-3-oxo-3-pyrimidin-2-ylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

477.03168 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.03896 202.5
[M+Na]+ 500.02090 210.2
[M-H]- 476.02440 210.8
[M+NH4]+ 495.06550 209.2
[M+K]+ 515.99484 204.2
[M+H-H2O]+ 460.02894 193.2
[M+HCOO]- 522.02988 208.1
[M+CH3COO]- 536.04553 233.2
[M+Na-2H]- 498.00635 203.5
[M]+ 477.03113 210.9
[M]- 477.03223 210.9
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.