CID 5493211

3,4-dinitrocatechol

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

2
References

198
Patents

200.00694 Da
Monoisotopic Mass

1.5
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

literature stripe

Patent stripe

patents stripe