CID 2232532

([4-(4-bromophenoxy)butyl]sulfanyl)formonitrile

Structural Information

Molecular Formula

C₁₁H₁₂BrNOS

SMILES

C1=CC(=CC=C1OCCCCSC#N)Br

InChI

InChI=1S/C11H12BrNOS/c12-10-3-5-11(6-4-10)14-7-1-2-8-15-9-13/h3-6H,1-2,7-8H2

InChIKey

QBGQCUWLGKNVQI-UHFFFAOYSA-N

Compound name

4-(4-bromophenoxy)butyl thiocyanate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 284.9823 Da
Monoisotopic Mass: 4.0
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]+	285.98958	146.0
[M+Na]+	307.97152	159.5
[M-H]-	283.97502	151.2
[M+NH4]+	303.01612	164.6
[M+K]+	323.94546	147.3
[M+H-H2O]+	267.97956	139.4
[M+HCOO]-	329.98050	162.1
[M+CH3COO]-	343.99615	205.6
[M+Na-2H]-	305.95697	151.1
[M]+	284.98175	162.1
[M]-	284.98285	162.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.