CID 621239

59820-92-7

Structural Information

Molecular Formula
C8H6BrNO4
SMILES
C1COC2=C(O1)C=C(C(=C2)Br)[N+](=O)[O-]
InChI
InChI=1S/C8H6BrNO4/c9-5-3-7-8(14-2-1-13-7)4-6(5)10(11)12/h3-4H,1-2H2
InChIKey
PBFAMONJVJBDQV-UHFFFAOYSA-N
Compound name
6-bromo-7-nitro-2,3-dihydro-1,4-benzodioxine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

258.94803 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.955306 147.4
[M+Na]+ 281.937248 157.5
[M-H]- 257.940754 155.6
[M+NH4]+ 276.981853 165.4
[M+K]+ 297.911188 146.2
[M+H-H2O]+ 241.945290 151.2
[M+HCOO]- 303.946231 166.3
[M+CH3COO]- 317.961881 185.1
[M+Na-2H]- 279.922696 158.8
[M]+ 258.94748142 165.9
[M]- 258.94857858 165.9
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