CID 2825690

3-nitrobenzanthrone

Structural Information

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

2D Structure

compound 2d structure
3
Annotation Hits

91
References

28
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 156.3
[M+Na]+ 298.04748 174.0
[M+NH4]+ 293.09208 167.0
[M+K]+ 314.02142 167.3
[M-H]- 274.05098 162.4
[M+Na-2H]- 296.03293 163.5
[M]+ 275.05771 160.8
[M]- 275.05881 160.8
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