CID 474597

Sj-3366

Structural Information

Molecular Formula
C21H24N2O3
SMILES
CCC1=C(N(C(=O)NC1=O)CC2CC=CC2)C(=O)C3=CC(=CC(=C3)C)C
InChI
InChI=1S/C21H24N2O3/c1-4-17-18(19(24)16-10-13(2)9-14(3)11-16)23(21(26)22-20(17)25)12-15-7-5-6-8-15/h5-6,9-11,15H,4,7-8,12H2,1-3H3,(H,22,25,26)
InChIKey
BEMROAADXJFLBI-UHFFFAOYSA-N
Compound name
1-(cyclopent-3-en-1-ylmethyl)-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

56
Patents

352.17868 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.18596 184.1
[M+Na]+ 375.16790 193.0
[M-H]- 351.17140 190.8
[M+NH4]+ 370.21250 195.8
[M+K]+ 391.14184 186.6
[M+H-H2O]+ 335.17594 174.8
[M+HCOO]- 397.17688 202.6
[M+CH3COO]- 411.19253 214.0
[M+Na-2H]- 373.15335 181.3
[M]+ 352.17813 185.4
[M]- 352.17923 185.4
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