CID 3058016

2,4(1h,3h)-pyridinedione, 3,3-diethyl-1-(4-nitrobenzoyl)-

Structural Information

Molecular Formula
C16H16N2O5
SMILES
CCC1(C(=O)C=CN(C1=O)C(=O)C2=CC=C(C=C2)[N+](=O)[O-])CC
InChI
InChI=1S/C16H16N2O5/c1-3-16(4-2)13(19)9-10-17(15(16)21)14(20)11-5-7-12(8-6-11)18(22)23/h5-10H,3-4H2,1-2H3
InChIKey
LSXZYOYTBJVZAO-UHFFFAOYSA-N
Compound name
3,3-diethyl-1-(4-nitrobenzoyl)pyridine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.10593 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.113206 169.3
[M+Na]+ 339.095148 176.3
[M-H]- 315.098654 175.0
[M+NH4]+ 334.139753 183.5
[M+K]+ 355.069088 169.5
[M+H-H2O]+ 299.103190 166.3
[M+HCOO]- 361.104131 190.0
[M+CH3COO]- 375.119781 200.5
[M+Na-2H]- 337.080596 173.7
[M]+ 316.10538142 168.9
[M]- 316.10647858 168.9
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.