CID 505282

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

Structural Information

Molecular Formula
C21H17Cl2N3O2S
SMILES
CSC1=CC=CC(=C1)N(CC2=CC(=C(C=C2)Cl)Cl)C(=O)CC(=O)C3=NC=CC=N3
InChI
InChI=1S/C21H17Cl2N3O2S/c1-29-16-5-2-4-15(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
OLSSQMPPASBBSI-UHFFFAOYSA-N
Compound name
N-[(3,4-dichlorophenyl)methyl]-N-(3-methylsulfanylphenyl)-3-oxo-3-pyrimidin-2-ylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

445.04184 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.04912 197.0
[M+Na]+ 468.03106 204.6
[M-H]- 444.03456 204.7
[M+NH4]+ 463.07566 205.3
[M+K]+ 484.00500 197.5
[M+H-H2O]+ 428.03910 187.4
[M+HCOO]- 490.04004 203.4
[M+CH3COO]- 504.05569 230.0
[M+Na-2H]- 466.01651 196.5
[M]+ 445.04129 204.5
[M]- 445.04239 204.5
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.