CID 15957810

Schembl6086536

Structural Information

Molecular Formula
C18H20N2O4
SMILES
CCC1=C(N(C(=O)NC1=O)CC2CO2)C(=O)C3=CC(=CC(=C3)C)C
InChI
InChI=1S/C18H20N2O4/c1-4-14-15(16(21)12-6-10(2)5-11(3)7-12)20(8-13-9-24-13)18(23)19-17(14)22/h5-7,13H,4,8-9H2,1-3H3,(H,19,22,23)
InChIKey
AFBAWJZNRKEDEA-UHFFFAOYSA-N
Compound name
6-(3,5-dimethylbenzoyl)-5-ethyl-1-(oxiran-2-ylmethyl)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

328.1423 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.14958 180.4
[M+Na]+ 351.13152 192.3
[M-H]- 327.13502 188.5
[M+NH4]+ 346.17612 185.8
[M+K]+ 367.10546 186.7
[M+H-H2O]+ 311.13956 171.2
[M+HCOO]- 373.14050 198.9
[M+CH3COO]- 387.15615 212.0
[M+Na-2H]- 349.11697 181.0
[M]+ 328.14175 186.9
[M]- 328.14285 186.9
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