CID 94963

2,7-dinitrodibenzofuran

Structural Information

Molecular Formula
C12H6N2O5
SMILES
C1=CC2=C(C=C1[N+](=O)[O-])OC3=C2C=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C12H6N2O5/c15-13(16)7-2-4-11-10(5-7)9-3-1-8(14(17)18)6-12(9)19-11/h1-6H
InChIKey
VVSJARSODDEAAL-UHFFFAOYSA-N
Compound name
2,7-dinitrodibenzofuran
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

258.02768 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.03496 152.5
[M+Na]+ 281.01690 160.4
[M-H]- 257.02040 159.4
[M+NH4]+ 276.06150 169.4
[M+K]+ 296.99084 150.6
[M+H-H2O]+ 241.02494 155.0
[M+HCOO]- 303.02588 177.9
[M+CH3COO]- 317.04153 185.2
[M+Na-2H]- 279.00235 164.7
[M]+ 258.02713 153.3
[M]- 258.02823 153.3
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