CID 4642504

314033-35-7

Structural Information

Molecular Formula

C₈H₈BrNO₂

SMILES

C1COC2=C(O1)C=C(C=C2Br)N

InChI

InChI=1S/C8H8BrNO2/c9-6-3-5(10)4-7-8(6)12-2-1-11-7/h3-4H,1-2,10H2

InChIKey

VHVQCIURYULVBU-UHFFFAOYSA-N

Compound name

5-bromo-2,3-dihydro-1,4-benzodioxin-7-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 228.97385 Da
Monoisotopic Mass: 1.6
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]+	229.98113	141.8
[M+Na]+	251.96307	152.7
[M-H]-	227.96657	149.5
[M+NH4]+	247.00767	161.4
[M+K]+	267.93701	144.3
[M+H-H2O]+	211.97111	141.5
[M+HCOO]-	273.97205	160.0
[M+CH3COO]-	287.98770	156.7
[M+Na-2H]-	249.94852	151.6
[M]+	228.97330	159.0
[M]-	228.97440	159.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe