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]+ 293.05568 162.8
[M+Na]+ 315.03762 169.3
[M-H]- 291.04112 168.7
[M+NH4]+ 310.08222 180.4
[M+K]+ 331.01156 157.3
[M+H-H2O]+ 275.04566 164.4
[M+HCOO]- 337.04660 185.5
[M+CH3COO]- 351.06225 195.3
[M+Na-2H]- 313.02307 173.5
[M]+ 292.04785 162.4
[M]- 292.04895 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.