CID 15957759

Schembl6086074

Structural Information

Molecular Formula

C₂₂H₂₀Cl₂N₂O₃

SMILES

CCC1=C(N(C(=O)NC1=O)CC2=CC(=CC(=C2)Cl)Cl)C(=O)C3=CC(=CC(=C3)C)C

InChI

InChI=1S/C22H20Cl2N2O3/c1-4-18-19(20(27)15-6-12(2)5-13(3)7-15)26(22(29)25-21(18)28)11-14-8-16(23)10-17(24)9-14/h5-10H,4,11H2,1-3H3,(H,25,28,29)

InChIKey

KOXVGMOGKZTTBR-UHFFFAOYSA-N

Compound name

1-[(3,5-dichlorophenyl)methyl]-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 430.08508 Da
Monoisotopic Mass: 5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	431.092356	196.7
[M+Na]+	453.074298	208.9
[M-H]-	429.077804	202.9
[M+NH4]+	448.118903	205.3
[M+K]+	469.048238	200.1
[M+H-H2O]+	413.082340	187.5
[M+HCOO]-	475.083281	205.7
[M+CH3COO]-	489.098931	226.9
[M+Na-2H]-	451.059746	194.5
[M]+	430.08453142	203.3
[M]-	430.08562858	203.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe