CID 135527511

1-oxo-2,4-dinitro-5-cyclohexenyl dianion

Structural Information

Molecular Formula
C6H6N2O5
SMILES
C1C(=[N+](O)[O-])C=CC(=C1[N+](=O)[O-])O
InChI
InChI=1S/C6H6N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-2,9H,3H2,(H,10,11)
InChIKey
VYTCJFDANJSSJL-UHFFFAOYSA-N
Compound name
N,4-dihydroxy-5-nitrocyclohexa-2,4-dien-1-imine oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

186.02766 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.03494 134.2
[M+Na]+ 209.01688 140.1
[M-H]- 185.02038 135.5
[M+NH4]+ 204.06148 150.4
[M+K]+ 224.99082 130.1
[M+H-H2O]+ 169.02492 138.0
[M+HCOO]- 231.02586 157.0
[M+CH3COO]- 245.04151 164.7
[M+Na-2H]- 207.00233 142.6
[M]+ 186.02711 127.6
[M]- 186.02821 127.6
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.