CID 9818747

Chembl563459

Structural Information

Molecular Formula
C19H22N2O3
SMILES
CCC1=C(N(C(=O)NC1=O)CC2CC2)C(=O)C3=CC(=CC(=C3)C)C
InChI
InChI=1S/C19H22N2O3/c1-4-15-16(17(22)14-8-11(2)7-12(3)9-14)21(10-13-5-6-13)19(24)20-18(15)23/h7-9,13H,4-6,10H2,1-3H3,(H,20,23,24)
InChIKey
MEMRFIARZURKCK-UHFFFAOYSA-N
Compound name
1-(cyclopropylmethyl)-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

7
Patents

326.16306 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.17034 179.7
[M+Na]+ 349.15228 191.1
[M-H]- 325.15578 186.9
[M+NH4]+ 344.19688 186.5
[M+K]+ 365.12622 183.7
[M+H-H2O]+ 309.16032 170.8
[M+HCOO]- 371.16126 198.8
[M+CH3COO]- 385.17691 212.5
[M+Na-2H]- 347.13773 179.3
[M]+ 326.16251 184.5
[M]- 326.16361 184.5
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