CID 4161028

4-bromophenyl 3-chloropropyl sulfide

Structural Information

Molecular Formula

C₉H₁₀BrClS

SMILES

C1=CC(=CC=C1SCCCCl)Br

InChI

InChI=1S/C9H10BrClS/c10-8-2-4-9(5-3-8)12-7-1-6-11/h2-5H,1,6-7H2

InChIKey

BYTQFUCEFWXUPG-UHFFFAOYSA-N

Compound name

1-bromo-4-(3-chloropropylsulfanyl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 263.9375 Da
Monoisotopic Mass: 4.1
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]+	264.94478	137.8
[M+Na]+	286.92672	151.0
[M-H]-	262.93022	144.6
[M+NH4]+	281.97132	160.2
[M+K]+	302.90066	137.3
[M+H-H2O]+	246.93476	139.5
[M+HCOO]-	308.93570	150.8
[M+CH3COO]-	322.95135	190.3
[M+Na-2H]-	284.91217	143.7
[M]+	263.93695	160.6
[M]-	263.93805	160.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe