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]+ 156.02913 125.2
[M+Na]+ 178.01107 133.4
[M-H]- 154.01457 128.2
[M+NH4]+ 173.05567 144.9
[M+K]+ 193.98501 128.2
[M+H-H2O]+ 138.01911 125.0
[M+HCOO]- 200.02005 149.7
[M+CH3COO]- 214.03570 166.3
[M+Na-2H]- 175.99652 133.3
[M]+ 155.02130 122.6
[M]- 155.02240 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.