CID 5745359

1,2-benzenediol, 3,6-dinitro-

Structural Information

Molecular Formula
C6H4N2O6
SMILES
C1=CC(=C(C(=C1[N+](=O)[O-])O)O)[N+](=O)[O-]
InChI
InChI=1S/C6H4N2O6/c9-5-3(7(11)12)1-2-4(6(5)10)8(13)14/h1-2,9-10H
InChIKey
WQVRLADNOSJVJV-UHFFFAOYSA-N
Compound name
3,6-dinitrobenzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

200.00694 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.014216 134.8
[M+Na]+ 222.996158 142.1
[M-H]- 198.999664 136.8
[M+NH4]+ 218.040763 150.6
[M+K]+ 238.970098 132.6
[M+H-H2O]+ 183.004200 138.4
[M+HCOO]- 245.005141 159.1
[M+CH3COO]- 259.020791 168.2
[M+Na-2H]- 220.981606 143.8
[M]+ 200.00639142 131.2
[M]- 200.00748858 131.2
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

patents stripe