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 146.1
[M+Na]+ 256.01762 149.5
[M-H]- 232.02112 181.5
[M+NH4]+ 251.06222 180.4
[M+K]+ 271.99156 135.4
[M+H-H2O]+ 216.02566 153.3
[M+HCOO]- 278.02660 197.2
[M+CH3COO]- 292.04225 167.3
[M+Na-2H]- 254.00307 153.9
[M]+ 233.02785 168.9
[M]- 233.02895 168.9
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.