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]+ 227.02986 143.2
[M+Na]+ 249.01180 150.1
[M-H]- 225.01530 146.2
[M+NH4]+ 244.05640 158.5
[M+K]+ 264.98574 140.9
[M+H-H2O]+ 209.01984 146.4
[M+HCOO]- 271.02078 167.5
[M+CH3COO]- 285.03643 176.5
[M+Na-2H]- 246.99725 150.4
[M]+ 226.02203 140.7
[M]- 226.02313 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.