CID 483488

Chembl557435

Structural Information

Molecular Formula
C19H20N2O3
SMILES
CCC1=C(N(C(=O)NC1=O)CC2CC=CC2)C(=O)C3=CC=CC=C3
InChI
InChI=1S/C19H20N2O3/c1-2-15-16(17(22)14-10-4-3-5-11-14)21(19(24)20-18(15)23)12-13-8-6-7-9-13/h3-7,10-11,13H,2,8-9,12H2,1H3,(H,20,23,24)
InChIKey
VIRIOIXYBWKNHO-UHFFFAOYSA-N
Compound name
6-benzoyl-1-(cyclopent-3-en-1-ylmethyl)-5-ethylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

324.1474 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.15468 175.5
[M+Na]+ 347.13662 183.5
[M-H]- 323.14012 181.8
[M+NH4]+ 342.18122 187.8
[M+K]+ 363.11056 177.5
[M+H-H2O]+ 307.14466 166.1
[M+HCOO]- 369.14560 194.8
[M+CH3COO]- 383.16125 205.5
[M+Na-2H]- 345.12207 175.1
[M]+ 324.14685 175.3
[M]- 324.14795 175.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe