CID 104086

52129-61-0

Structural Information

Molecular Formula
C8H6N2O6
SMILES
CC(=O)C1=CC(=C(C(=C1)[N+](=O)[O-])O)[N+](=O)[O-]
InChI
InChI=1S/C8H6N2O6/c1-4(11)5-2-6(9(13)14)8(12)7(3-5)10(15)16/h2-3,12H,1H3
InChIKey
FZUDMWLMAWINRV-UHFFFAOYSA-N
Compound name
1-(4-hydroxy-3,5-dinitrophenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

226.02258 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.029856 143.2
[M+Na]+ 249.011798 150.1
[M-H]- 225.015304 146.2
[M+NH4]+ 244.056403 158.5
[M+K]+ 264.985738 140.9
[M+H-H2O]+ 209.019840 146.4
[M+HCOO]- 271.020781 167.5
[M+CH3COO]- 285.036431 176.5
[M+Na-2H]- 246.997246 150.4
[M]+ 226.02203142 140.7
[M]- 226.02312858 140.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe