CID 135527509

1-oxo-2,4,6-trinitro-5-cyclohexenyl dianion

Structural Information

Molecular Formula
C6H5N3O7
SMILES
C1C(=[N+](O)[O-])C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-]
InChI
InChI=1S/C6H5N3O7/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1,10H,2H2,(H,11,12)
InChIKey
TYXAARRNXYUKFP-UHFFFAOYSA-N
Compound name
N,4-dihydroxy-3,5-dinitrocyclohexa-2,4-dien-1-imine oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

231.01276 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.02004 145.8
[M+Na]+ 254.00198 150.4
[M-H]- 230.00548 176.8
[M+NH4]+ 249.04658 177.4
[M+K]+ 269.97592 136.9
[M+H-H2O]+ 214.01002 152.7
[M+HCOO]- 276.01096 193.5
[M+CH3COO]- 290.02661 170.3
[M+Na-2H]- 251.98743 154.7
[M]+ 231.01221 165.3
[M]- 231.01331 165.3
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.