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]+ 229.045516 145.9
[M+Na]+ 251.027458 153.2
[M-H]- 227.030964 150.2
[M+NH4]+ 246.072063 162.0
[M+K]+ 267.001398 144.9
[M+H-H2O]+ 211.035500 148.6
[M+HCOO]- 273.036441 172.3
[M+CH3COO]- 287.052091 179.9
[M+Na-2H]- 249.012906 154.5
[M]+ 228.03769142 146.5
[M]- 228.03878858 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

literature stripe

Patent stripe

patents stripe