CID 2232519

7494-06-6

Structural Information

Molecular Formula

C₁₀H₁₀BrNOS

SMILES

C1=CC(=CC=C1OCCCSC#N)Br

InChI

InChI=1S/C10H10BrNOS/c11-9-2-4-10(5-3-9)13-6-1-7-14-8-12/h2-5H,1,6-7H2

InChIKey

BNSQHZDOKRNTDT-UHFFFAOYSA-N

Compound name

3-(4-bromophenoxy)propyl thiocyanate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 270.96664 Da
Monoisotopic Mass: 4.2
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]+	271.97392	142.2
[M+Na]+	293.95586	156.1
[M-H]-	269.95936	147.5
[M+NH4]+	289.00046	161.3
[M+K]+	309.92980	144.1
[M+H-H2O]+	253.96390	135.7
[M+HCOO]-	315.96484	158.5
[M+CH3COO]-	329.98049	203.1
[M+Na-2H]-	291.94131	147.7
[M]+	270.96609	157.9
[M]-	270.96719	157.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.