CID 54688523

3-acetyl-1-(2,4-dinitrophenyl)-4-hydroxy-pyrrole-2,5-dione

Structural Information

Molecular Formula
C12H7N3O8
SMILES
CC(=O)C1=C(C(=O)N(C1=O)C2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])O
InChI
InChI=1S/C12H7N3O8/c1-5(16)9-10(17)12(19)13(11(9)18)7-3-2-6(14(20)21)4-8(7)15(22)23/h2-4,17H,1H3
InChIKey
CWBRZRDEFWENLO-UHFFFAOYSA-N
Compound name
3-acetyl-1-(2,4-dinitrophenyl)-4-hydroxypyrrole-2,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.02332 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.03060 165.9
[M+Na]+ 344.01254 172.5
[M-H]- 320.01604 171.3
[M+NH4]+ 339.05714 177.4
[M+K]+ 359.98648 162.3
[M+H-H2O]+ 304.02058 167.6
[M+HCOO]- 366.02152 188.5
[M+CH3COO]- 380.03717 193.0
[M+Na-2H]- 341.99799 170.8
[M]+ 321.02277 163.8
[M]- 321.02387 163.8
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.