CID 222989

1,2-dimethoxy-4,5-dinitrobenzene

Structural Information

Molecular Formula
C8H8N2O6
SMILES
COC1=C(C=C(C(=C1)[N+](=O)[O-])[N+](=O)[O-])OC
InChI
InChI=1S/C8H8N2O6/c1-15-7-3-5(9(11)12)6(10(13)14)4-8(7)16-2/h3-4H,1-2H3
InChIKey
WFDHPWTYKOAFBJ-UHFFFAOYSA-N
Compound name
1,2-dimethoxy-4,5-dinitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

227
Patents

228.03824 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.04552 145.9
[M+Na]+ 251.02746 153.2
[M-H]- 227.03096 150.2
[M+NH4]+ 246.07206 162.0
[M+K]+ 267.00140 144.9
[M+H-H2O]+ 211.03550 148.6
[M+HCOO]- 273.03644 172.3
[M+CH3COO]- 287.05209 179.9
[M+Na-2H]- 249.01291 154.5
[M]+ 228.03769 146.5
[M]- 228.03879 146.5
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.