CID 505138

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

Structural Information

Molecular Formula
C22H19Cl2N3O4S
SMILES
CCS(=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/C22H19Cl2N3O4S/c1-2-32(30,31)17-6-3-5-16(12-17)27(14-15-7-8-18(23)19(24)11-15)21(29)13-20(28)22-25-9-4-10-26-22/h3-12H,2,13-14H2,1H3
InChIKey
XNDZRPSXISDFLX-UHFFFAOYSA-N
Compound name
N-[(3,4-dichlorophenyl)methyl]-N-(3-ethylsulfonylphenyl)-3-oxo-3-pyrimidin-2-ylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

491.04733 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.05461 206.7
[M+Na]+ 514.03655 214.0
[M-H]- 490.04005 214.8
[M+NH4]+ 509.08115 212.9
[M+K]+ 530.01049 207.8
[M+H-H2O]+ 474.04459 197.2
[M+HCOO]- 536.04553 212.0
[M+CH3COO]- 550.06118 236.0
[M+Na-2H]- 512.02200 207.3
[M]+ 491.04678 215.4
[M]- 491.04788 215.4
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.