CID 3262494

5-bromo-2-isopropoxybenzonitrile

Structural Information

Molecular Formula

C₁₀H₁₀BrNO

SMILES

CC(C)OC1=C(C=C(C=C1)Br)C#N

InChI

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

InChIKey

YRPPYKWHWKFYGJ-UHFFFAOYSA-N

Compound name

5-bromo-2-propan-2-yloxybenzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 86
Patents: 238.99458 Da
Monoisotopic Mass: 3.1
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	140.9
[M+Na]+	261.98380	154.5
[M-H]-	237.98730	145.8
[M+NH4]+	257.02840	160.4
[M+K]+	277.95774	143.4
[M+H-H2O]+	221.99184	134.3
[M+HCOO]-	283.99278	160.7
[M+CH3COO]-	298.00843	201.6
[M+Na-2H]-	259.96925	146.8
[M]+	238.99403	154.3
[M]-	238.99513	154.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe