CID 18388237

492444-10-7

Structural Information

Molecular Formula

C₇H₆BrNO₂

SMILES

C1OC2=CC(=CC(=C2O1)N)Br

InChI

InChI=1S/C7H6BrNO2/c8-4-1-5(9)7-6(2-4)10-3-11-7/h1-2H,3,9H2

InChIKey

TYSVFBOLGCFLGI-UHFFFAOYSA-N

Compound name

6-bromo-1,3-benzodioxol-4-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 49
Patents: 214.95819 Da
Monoisotopic Mass: 1.7
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]+	215.96547	138.9
[M+Na]+	237.94741	151.4
[M-H]-	213.95091	147.2
[M+NH4]+	232.99201	161.0
[M+K]+	253.92135	143.0
[M+H-H2O]+	197.95545	139.5
[M+HCOO]-	259.95639	159.6
[M+CH3COO]-	273.97204	155.0
[M+Na-2H]-	235.93286	147.8
[M]+	214.95764	157.7
[M]-	214.95874	157.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe