CID 54688524

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

Structural Information

Molecular Formula
C12H8N2O6
SMILES
CC(=O)C1=C(C(=O)N(C1=O)C2=CC(=CC=C2)[N+](=O)[O-])O
InChI
InChI=1S/C12H8N2O6/c1-6(15)9-10(16)12(18)13(11(9)17)7-3-2-4-8(5-7)14(19)20/h2-5,16H,1H3
InChIKey
CONSFMHTJCUCAQ-UHFFFAOYSA-N
Compound name
3-acetyl-4-hydroxy-1-(3-nitrophenyl)pyrrole-2,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.03824 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.04552 155.0
[M+Na]+ 299.02746 163.6
[M-H]- 275.03096 160.5
[M+NH4]+ 294.07206 170.0
[M+K]+ 315.00140 156.9
[M+H-H2O]+ 259.03550 152.9
[M+HCOO]- 321.03644 177.8
[M+CH3COO]- 335.05209 189.9
[M+Na-2H]- 297.01291 158.1
[M]+ 276.03769 154.7
[M]- 276.03879 154.7
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.