CID 129912

8-hydroxy-2-nitromethyl-7-nitro-1,4-benzodioxane

Structural Information

Molecular Formula
C9H8N2O8
SMILES
C1C(OC2=C(O1)C=CC(=C2O)[N+](=O)[O-])CO[N+](=O)[O-]
InChI
InChI=1S/C9H8N2O8/c12-8-6(10(13)14)1-2-7-9(8)19-5(3-17-7)4-18-11(15)16/h1-2,5,12H,3-4H2
InChIKey
ILSCSWSCKLXHMV-UHFFFAOYSA-N
Compound name
(5-hydroxy-6-nitro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl nitrate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6
Patents

272.02808 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.03536 155.6
[M+Na]+ 295.01730 167.7
[M+NH4]+ 290.06190 161.4
[M+K]+ 310.99124 169.7
[M-H]- 271.02080 160.7
[M+Na-2H]- 293.00275 157.3
[M]+ 272.02753 158.3
[M]- 272.02863 158.3
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