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

31
Patents

200.00694 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.01422 134.8
[M+Na]+ 222.99616 142.1
[M-H]- 198.99966 136.8
[M+NH4]+ 218.04076 150.6
[M+K]+ 238.97010 132.6
[M+H-H2O]+ 183.00420 138.4
[M+HCOO]- 245.00514 159.1
[M+CH3COO]- 259.02079 168.2
[M+Na-2H]- 220.98161 143.8
[M]+ 200.00639 131.2
[M]- 200.00749 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