CID 19617739

5-bromo-2-propoxybenzonitrile

Structural Information

Molecular Formula

C₁₀H₁₀BrNO

SMILES

CCCOC1=C(C=C(C=C1)Br)C#N

InChI

InChI=1S/C10H10BrNO/c1-2-5-13-10-4-3-9(11)6-8(10)7-12/h3-4,6H,2,5H2,1H3

InChIKey

JSDHBNHQZRXINT-UHFFFAOYSA-N

Compound name

5-bromo-2-propoxybenzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 238.99458 Da
Monoisotopic Mass: 3.2
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]+	240.00186	143.8
[M+Na]+	261.98380	148.3
[M+NH4]+	257.02840	146.3
[M+K]+	277.95774	144.3
[M-H]-	237.98730	138.7
[M+Na-2H]-	259.96925	145.8
[M]+	238.99403	141.3
[M]-	238.99513	141.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe