CID 10707521

Chembl335048

Structural Information

Molecular Formula
C13H9NO6
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C2=C(C(=C(C(=O)C=C2)O)O)O
InChI
InChI=1S/C13H9NO6/c15-10-5-4-9(11(16)13(18)12(10)17)7-2-1-3-8(6-7)14(19)20/h1-6H,(H3,15,16,17,18)
InChIKey
SGVUAGNGBQKVNH-UHFFFAOYSA-N
Compound name
2,3,4-trihydroxy-5-(3-nitrophenyl)cyclohepta-2,4,6-trien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

53
Patents

275.043 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.05028 156.9
[M+Na]+ 298.03222 163.2
[M-H]- 274.03572 162.2
[M+NH4]+ 293.07682 169.5
[M+K]+ 314.00616 162.2
[M+H-H2O]+ 258.04026 155.5
[M+HCOO]- 320.04120 178.1
[M+CH3COO]- 334.05685 187.5
[M+Na-2H]- 296.01767 161.5
[M]+ 275.04245 152.8
[M]- 275.04355 152.8
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