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

7
Patents

328.1423 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.149576 180.4
[M+Na]+ 351.131518 192.3
[M-H]- 327.135024 188.5
[M+NH4]+ 346.176123 185.8
[M+K]+ 367.105458 186.7
[M+H-H2O]+ 311.139560 171.2
[M+HCOO]- 373.140501 198.9
[M+CH3COO]- 387.156151 212.0
[M+Na-2H]- 349.116966 181.0
[M]+ 328.14175142 186.9
[M]- 328.14284858 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