CID 5280009

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

Structural Information

Molecular Formula
C23H23N3O5
SMILES
CC1=CC(=CC(=C1)C(=O)C2=C(C(=O)NC(=O)N2CC3=CC=C(C=C3)[N+](=O)[O-])C(C)C)C
InChI
InChI=1S/C23H23N3O5/c1-13(2)19-20(21(27)17-10-14(3)9-15(4)11-17)25(23(29)24-22(19)28)12-16-5-7-18(8-6-16)26(30)31/h5-11,13H,12H2,1-4H3,(H,24,28,29)
InChIKey
TUAUMSQEEHLBKF-UHFFFAOYSA-N
Compound name
6-(3,5-dimethylbenzoyl)-1-[(4-nitrophenyl)methyl]-5-propan-2-ylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

421.16376 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.17104 199.4
[M+Na]+ 444.15298 206.4
[M-H]- 420.15648 206.2
[M+NH4]+ 439.19758 205.0
[M+K]+ 460.12692 196.7
[M+H-H2O]+ 404.16102 192.9
[M+HCOO]- 466.16196 217.4
[M+CH3COO]- 480.17761 223.0
[M+Na-2H]- 442.13843 199.7
[M]+ 421.16321 200.0
[M]- 421.16431 200.0
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.