CID 172407851

Chebi:231975

Structural Information

Molecular Formula
C6H5NO4
SMILES
C1=CC(=O)C=C(C1O)[N+](=O)[O-]
InChI
InChI=1S/C6H5NO4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,6,9H
InChIKey
VKVNLBBPIMOZAK-UHFFFAOYSA-N
Compound name
4-hydroxy-3-nitrocyclohexa-2,5-dien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

155.02185 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.029126 125.2
[M+Na]+ 178.011068 133.4
[M-H]- 154.014574 128.2
[M+NH4]+ 173.055673 144.9
[M+K]+ 193.985008 128.2
[M+H-H2O]+ 138.019110 125.0
[M+HCOO]- 200.020051 149.7
[M+CH3COO]- 214.035701 166.3
[M+Na-2H]- 175.996516 133.3
[M]+ 155.02130142 122.6
[M]- 155.02239858 122.6
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.