CID 75481902

2-(8-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)acetonitrile

Structural Information

Molecular Formula

C₁₀H₈BrNO₂

SMILES

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

InChI

InChI=1S/C10H8BrNO2/c11-8-5-7(1-2-12)6-9-10(8)14-4-3-13-9/h5-6H,1,3-4H2

InChIKey

BDWOWSKYNMHXST-UHFFFAOYSA-N

Compound name

2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 252.97385 Da
Monoisotopic Mass: 2.0
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]+	253.981126	141.9
[M+Na]+	275.963068	155.7
[M-H]-	251.966574	147.8
[M+NH4]+	271.007673	159.4
[M+K]+	291.937008	145.4
[M+H-H2O]+	235.971110	135.3
[M+HCOO]-	297.972051	158.7
[M+CH3COO]-	311.987701	155.5
[M+Na-2H]-	273.948516	151.3
[M]+	252.97330142	154.8
[M]-	252.97439858	154.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.