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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.09236 196.7
[M+Na]+ 453.07430 208.9
[M-H]- 429.07780 202.9
[M+NH4]+ 448.11890 205.3
[M+K]+ 469.04824 200.1
[M+H-H2O]+ 413.08234 187.5
[M+HCOO]- 475.08328 205.7
[M+CH3COO]- 489.09893 226.9
[M+Na-2H]- 451.05975 194.5
[M]+ 430.08453 203.3
[M]- 430.08563 203.3
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

patents stripe