CID 109879

Einecs 269-421-7

Structural Information

Molecular Formula
C12H12N2O6
SMILES
C1CCC2(CC1)OC3=C(O2)C=C(C(=C3)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C12H12N2O6/c15-13(16)8-6-10-11(7-9(8)14(17)18)20-12(19-10)4-2-1-3-5-12/h6-7H,1-5H2
InChIKey
FTOUDLLHVRZGEH-UHFFFAOYSA-N
Compound name
5,6-dinitrospiro[1,3-benzodioxole-2,1'-cyclohexane]
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.06955 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.07683 160.2
[M+Na]+ 303.05877 164.0
[M-H]- 279.06227 167.2
[M+NH4]+ 298.10337 175.4
[M+K]+ 319.03271 156.2
[M+H-H2O]+ 263.06681 162.9
[M+HCOO]- 325.06775 179.3
[M+CH3COO]- 339.08340 186.3
[M+Na-2H]- 301.04422 170.8
[M]+ 280.06900 155.6
[M]- 280.07010 155.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.