CID 1519756

7748-58-5

Structural Information

Molecular Formula
C7H4BrNO4
SMILES
C1OC2=C(O1)C=C(C(=C2)[N+](=O)[O-])Br
InChI
InChI=1S/C7H4BrNO4/c8-4-1-6-7(13-3-12-6)2-5(4)9(10)11/h1-2H,3H2
InChIKey
WXXFALFBNSJISM-UHFFFAOYSA-N
Compound name
5-bromo-6-nitro-1,3-benzodioxole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

244.93237 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.93965 145.7
[M+Na]+ 267.92159 157.4
[M-H]- 243.92509 154.4
[M+NH4]+ 262.96619 166.1
[M+K]+ 283.89553 146.1
[M+H-H2O]+ 227.92963 150.6
[M+HCOO]- 289.93057 167.1
[M+CH3COO]- 303.94622 181.8
[M+Na-2H]- 265.90704 156.4
[M]+ 244.93182 165.7
[M]- 244.93292 165.7
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