CID 5280012

6-(3,5-dimethylbenzoyl)-5-ethyl-1-[(4-nitrophenyl)methyl]pyrimidine-2,4-dione

Structural Information

Molecular Formula
C22H21N3O5
SMILES
CCC1=C(N(C(=O)NC1=O)CC2=CC=C(C=C2)[N+](=O)[O-])C(=O)C3=CC(=CC(=C3)C)C
InChI
InChI=1S/C22H21N3O5/c1-4-18-19(20(26)16-10-13(2)9-14(3)11-16)24(22(28)23-21(18)27)12-15-5-7-17(8-6-15)25(29)30/h5-11H,4,12H2,1-3H3,(H,23,27,28)
InChIKey
CYPCAJZQUUVBGF-UHFFFAOYSA-N
Compound name
6-(3,5-dimethylbenzoyl)-5-ethyl-1-[(4-nitrophenyl)methyl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.14813 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.15541 196.4
[M+Na]+ 430.13735 204.2
[M-H]- 406.14085 203.3
[M+NH4]+ 425.18195 202.7
[M+K]+ 446.11129 194.0
[M+H-H2O]+ 390.14539 189.8
[M+HCOO]- 452.14633 215.7
[M+CH3COO]- 466.16198 219.3
[M+Na-2H]- 428.12280 198.2
[M]+ 407.14758 197.2
[M]- 407.14868 197.2
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.