CID 58613105

Chebi:232330

Structural Information

Molecular Formula
C6H5NO3
SMILES
C1=CC(=O)C=CC1[N+](=O)[O-]
InChI
InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-5H
InChIKey
YBPVGHDBKROBQQ-UHFFFAOYSA-N
Compound name
4-nitrocyclohexa-2,5-dien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

139.02695 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.03423 123.1
[M+Na]+ 162.01617 136.4
[M+NH4]+ 157.06077 131.8
[M+K]+ 177.99011 133.3
[M-H]- 138.01967 126.2
[M+Na-2H]- 160.00162 129.8
[M]+ 139.02640 125.7
[M]- 139.02750 125.7
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