CID 75481901

2-(9-bromo-3,4-dihydro-2h-1,5-benzodioxepin-7-yl)acetonitrile

Structural Information

Molecular Formula

C₁₁H₁₀BrNO₂

SMILES

C1COC2=C(C(=CC(=C2)CC#N)Br)OC1

InChI

InChI=1S/C11H10BrNO2/c12-9-6-8(2-3-13)7-10-11(9)15-5-1-4-14-10/h6-7H,1-2,4-5H2

InChIKey

GYRDMAKKMXIUTJ-UHFFFAOYSA-N

Compound name

2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 266.9895 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]+	267.996776	142.6
[M+Na]+	289.978718	154.1
[M-H]-	265.982224	149.1
[M+NH4]+	285.023323	158.4
[M+K]+	305.952658	147.8
[M+H-H2O]+	249.986760	136.9
[M+HCOO]-	311.987701	158.5
[M+CH3COO]-	326.003351	155.3
[M+Na-2H]-	287.964166	151.0
[M]+	266.98895142	152.3
[M]-	266.99004858	152.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.