CID 31186

3,9-dinitrofluoranthene

Structural Information

Molecular Formula
C16H8N2O4
SMILES
C1=CC2=C(C=CC3=C2C(=C1)C4=C3C=C(C=C4)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C16H8N2O4/c19-17(20)9-4-5-10-11-2-1-3-13-15(18(21)22)7-6-12(16(11)13)14(10)8-9/h1-8H
InChIKey
FGDKXSJXYFAHHH-UHFFFAOYSA-N
Compound name
3,9-dinitrofluoranthene
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

11
References

0
Patents

292.0484 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.055676 162.8
[M+Na]+ 315.037618 169.3
[M-H]- 291.041124 168.7
[M+NH4]+ 310.082223 180.4
[M+K]+ 331.011558 157.3
[M+H-H2O]+ 275.045660 164.4
[M+HCOO]- 337.046601 185.5
[M+CH3COO]- 351.062251 195.3
[M+Na-2H]- 313.023066 173.5
[M]+ 292.04785142 162.4
[M]- 292.04894858 162.4
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

No patent data available for this compound.