CID 135527510

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

Structural Information

Molecular Formula
C6H7N3O7
SMILES
C1C(=[N+](O)[O-])CC(=[N+](O)[O-])C(=C1[N+](=O)[O-])O
InChI
InChI=1S/C6H7N3O7/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h10H,1-2H2,(H,11,12)(H,13,14)
InChIKey
BIATUWGNLIOQAH-UHFFFAOYSA-N
Compound name
1-N,3-N,4-trihydroxy-5-nitrocyclohex-4-ene-1,3-diimine oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

233.0284 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.03568 140.5
[M+Na]+ 256.01762 146.3
[M+NH4]+ 251.06222 149.4
[M+K]+ 271.99156 157.0
[M-H]- 232.02112 136.7
[M+Na-2H]- 254.00307 140.5
[M]+ 233.02785 142.4
[M]- 233.02895 142.4
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.