CID 5280042

2,4(1h,3h)-pyrimidinedione, 6-(5-chloro-3-methylbenzoyl)-5-(1-methylethyl)-1-[(1-oxido-2,6-dimethyl-4-pyridinyl)methyl]-

Structural Information

Molecular Formula
C23H24ClN3O4
SMILES
CC1=CC(=CC(=C1)Cl)C(=O)C2=C(C(=O)NC(=O)N2CC3=CC(=[N+](C(=C3)C)[O-])C)C(C)C
InChI
InChI=1S/C23H24ClN3O4/c1-12(2)19-20(21(28)17-6-13(3)7-18(24)10-17)26(23(30)25-22(19)29)11-16-8-14(4)27(31)15(5)9-16/h6-10,12H,11H2,1-5H3,(H,25,29,30)
InChIKey
RFNBNCHPYLUEQX-UHFFFAOYSA-N
Compound name
6-(3-chloro-5-methylbenzoyl)-1-[(2,6-dimethyl-1-oxidopyridin-1-ium-4-yl)methyl]-5-propan-2-ylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

441.14554 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.15282 204.6
[M+Na]+ 464.13476 214.4
[M-H]- 440.13826 209.0
[M+NH4]+ 459.17936 209.4
[M+K]+ 480.10870 202.0
[M+H-H2O]+ 424.14280 198.9
[M+HCOO]- 486.14374 214.8
[M+CH3COO]- 500.15939 222.3
[M+Na-2H]- 462.12021 203.1
[M]+ 441.14499 207.6
[M]- 441.14609 207.6
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.