CID 5279586

6-(3,5-dichloro-benzyl)-5-ethyl-1-(2-methyl-allyloxymethyl)-1h-pyrimidine-2,4-dione

Structural Information

Molecular Formula
C18H20Cl2N2O3
SMILES
CCC1=C(N(C(=O)NC1=O)COCC(=C)C)CC2=CC(=CC(=C2)Cl)Cl
InChI
InChI=1S/C18H20Cl2N2O3/c1-4-15-16(7-12-5-13(19)8-14(20)6-12)22(10-25-9-11(2)3)18(24)21-17(15)23/h5-6,8H,2,4,7,9-10H2,1,3H3,(H,21,23,24)
InChIKey
MEBCJGLARLZQLI-UHFFFAOYSA-N
Compound name
6-[(3,5-dichlorophenyl)methyl]-5-ethyl-1-(2-methylprop-2-enoxymethyl)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.08508 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.09236 182.8
[M+Na]+ 405.07430 193.9
[M-H]- 381.07780 185.6
[M+NH4]+ 400.11890 193.5
[M+K]+ 421.04824 185.9
[M+H-H2O]+ 365.08234 175.3
[M+HCOO]- 427.08328 192.1
[M+CH3COO]- 441.09893 216.6
[M+Na-2H]- 403.05975 181.9
[M]+ 382.08453 189.6
[M]- 382.08563 189.6
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.