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

28
Patents

258.94803 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.95531 147.4
[M+Na]+ 281.93725 157.5
[M-H]- 257.94075 155.6
[M+NH4]+ 276.98185 165.4
[M+K]+ 297.91119 146.2
[M+H-H2O]+ 241.94529 151.2
[M+HCOO]- 303.94623 166.3
[M+CH3COO]- 317.96188 185.1
[M+Na-2H]- 279.92270 158.8
[M]+ 258.94748 165.9
[M]- 258.94858 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