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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	245.93965	145.9
[M+Na]+	267.92159	149.3
[M+NH4]+	262.96619	150.7
[M+K]+	283.89553	154.2
[M-H]-	243.92509	149.2
[M+Na-2H]-	265.90704	146.6
[M]+	244.93182	146.0
[M]-	244.93292	146.0

Literature stripe

literature stripe

Patent stripe

patents stripe