CID 5279976

Schembl6087630

Structural Information

Molecular Formula
C21H21N3O3
SMILES
CCC1=C(N(C(=O)NC1=O)CC2=CN=CC=C2)C(=O)C3=CC(=CC(=C3)C)C
InChI
InChI=1S/C21H21N3O3/c1-4-17-18(19(25)16-9-13(2)8-14(3)10-16)24(21(27)23-20(17)26)12-15-6-5-7-22-11-15/h5-11H,4,12H2,1-3H3,(H,23,26,27)
InChIKey
XHQZXYNZOIAVRU-UHFFFAOYSA-N
Compound name
6-(3,5-dimethylbenzoyl)-5-ethyl-1-(pyridin-3-ylmethyl)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

363.1583 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.16558 188.2
[M+Na]+ 386.14752 198.2
[M-H]- 362.15102 193.6
[M+NH4]+ 381.19212 196.0
[M+K]+ 402.12146 191.0
[M+H-H2O]+ 346.15556 177.0
[M+HCOO]- 408.15650 205.7
[M+CH3COO]- 422.17215 216.8
[M+Na-2H]- 384.13297 189.0
[M]+ 363.15775 190.4
[M]- 363.15885 190.4
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

No patent data available for this compound.