CID 8521

2,4,7-trinitrofluoren-9-one

Structural Information

Molecular Formula
C13H5N3O7
SMILES
C1=CC2=C(C=C1[N+](=O)[O-])C(=O)C3=C2C(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C13H5N3O7/c17-13-9-3-6(14(18)19)1-2-8(9)12-10(13)4-7(15(20)21)5-11(12)16(22)23/h1-5H
InChIKey
VHQGURIJMFPBKS-UHFFFAOYSA-N
Compound name
2,4,7-trinitrofluoren-9-one
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

37
References

9476
Patents

315.01276 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.02004 170.2
[M+Na]+ 338.00198 175.2
[M-H]- 314.00548 175.6
[M+NH4]+ 333.04658 183.6
[M+K]+ 353.97592 160.9
[M+H-H2O]+ 298.01002 175.8
[M+HCOO]- 360.01096 193.3
[M+CH3COO]- 374.02661 192.7
[M+Na-2H]- 335.98743 180.4
[M]+ 315.01221 167.0
[M]- 315.01331 167.0
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