CID 61158

4,6-dinitroresorcinol

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

345
Patents

200.00694 Da
Monoisotopic Mass

2.0
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

literature stripe

Patent stripe

patents stripe