CID 505301

N-(4-acetamido-3-chloro-phenyl)-n-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-yl-propanamide

Structural Information

Molecular Formula
C22H17Cl3N4O3
SMILES
CC(=O)NC1=C(C=C(C=C1)N(CC2=CC(=C(C=C2)Cl)Cl)C(=O)CC(=O)C3=NC=CC=N3)Cl
InChI
InChI=1S/C22H17Cl3N4O3/c1-13(30)28-19-6-4-15(10-18(19)25)29(12-14-3-5-16(23)17(24)9-14)21(32)11-20(31)22-26-7-2-8-27-22/h2-10H,11-12H2,1H3,(H,28,30)
InChIKey
ZUBZTEQPPDYIJQ-UHFFFAOYSA-N
Compound name
N-(4-acetamido-3-chlorophenyl)-N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-ylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

490.03662 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.04390 205.5
[M+Na]+ 513.02584 212.5
[M-H]- 489.02934 212.0
[M+NH4]+ 508.07044 211.4
[M+K]+ 528.99978 206.4
[M+H-H2O]+ 473.03388 195.7
[M+HCOO]- 535.03482 211.7
[M+CH3COO]- 549.05047 241.1
[M+Na-2H]- 511.01129 204.6
[M]+ 490.03607 212.0
[M]- 490.03717 212.0
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.