CID 5228465

2-nitrobenzanthrone

Structural Information

Molecular Formula
C17H9NO3
SMILES
C1=CC=C2C(=C1)C3=C4C(=CC(=C3)[N+](=O)[O-])C=CC=C4C2=O
InChI
InChI=1S/C17H9NO3/c19-17-13-6-2-1-5-12(13)15-9-11(18(20)21)8-10-4-3-7-14(17)16(10)15/h1-9H
InChIKey
IQECYNRTSSZPRQ-UHFFFAOYSA-N
Compound name
2-nitrobenzo[b]phenalen-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

88
References

0
Patents

275.05826 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.06554 156.8
[M+Na]+ 298.04748 165.0
[M-H]- 274.05098 162.7
[M+NH4]+ 293.09208 175.1
[M+K]+ 314.02142 156.2
[M+H-H2O]+ 258.05552 153.4
[M+HCOO]- 320.05646 177.6
[M+CH3COO]- 334.07211 197.5
[M+Na-2H]- 296.03293 167.6
[M]+ 275.05771 157.0
[M]- 275.05881 157.0
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