CID 135527512

1-oxo-2,4,6-trinitrocyclohexyl dianion

Structural Information

Molecular Formula
C6H7N3O7
SMILES
C1C(CC(=[N+](O)[O-])C(=C1[N+](=O)[O-])O)[N+](=O)[O-]
InChI
InChI=1S/C6H7N3O7/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h3,10H,1-2H2,(H,13,14)
InChIKey
BGGZSOCCQSLNBA-UHFFFAOYSA-N
Compound name
N,2-dihydroxy-3,5-dinitrocyclohex-2-en-1-imine oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

233.0284 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.03568 147.2
[M+Na]+ 256.01762 183.7
[M-H]- 232.02112 179.5
[M+NH4]+ 251.06222 180.0
[M+K]+ 271.99156 137.6
[M+H-H2O]+ 216.02566 154.2
[M+HCOO]- 278.02660 196.3
[M+CH3COO]- 292.04225 170.7
[M+Na-2H]- 254.00307 155.3
[M]+ 233.02785 167.9
[M]- 233.02895 167.9
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.