CID 15957757

Schembl6086604

Structural Information

Molecular Formula
C21H20Cl2N2O3
SMILES
CCC1=C(N(C(=O)NC1=O)CC2=CC(=CC(=C2)Cl)Cl)OC3=CC(=CC(=C3)C)C
InChI
InChI=1S/C21H20Cl2N2O3/c1-4-18-19(26)24-21(27)25(11-14-8-15(22)10-16(23)9-14)20(18)28-17-6-12(2)5-13(3)7-17/h5-10H,4,11H2,1-3H3,(H,24,26,27)
InChIKey
NDIOJRSPKYGOPM-UHFFFAOYSA-N
Compound name
1-[(3,5-dichlorophenyl)methyl]-6-(3,5-dimethylphenoxy)-5-ethylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

418.08508 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.09236 194.9
[M+Na]+ 441.07430 207.5
[M-H]- 417.07780 201.1
[M+NH4]+ 436.11890 204.1
[M+K]+ 457.04824 198.9
[M+H-H2O]+ 401.08234 185.4
[M+HCOO]- 463.08328 204.9
[M+CH3COO]- 477.09893 223.8
[M+Na-2H]- 439.05975 194.1
[M]+ 418.08453 202.3
[M]- 418.08563 202.3
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