CID 73357669

[(3-bromobutyl)sulfanyl]benzene

Structural Information

Molecular Formula

C₁₀H₁₃BrS

SMILES

CC(CCSC1=CC=CC=C1)Br

InChI

InChI=1S/C10H13BrS/c1-9(11)7-8-12-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3

InChIKey

OSLOPHWGPPAUMM-UHFFFAOYSA-N

Compound name

3-bromobutylsulfanylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 243.99213 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]+	244.99941	133.4
[M+Na]+	266.98135	137.0
[M+NH4]+	262.02595	139.9
[M+K]+	282.95529	134.6
[M-H]-	242.98485	135.2
[M+Na-2H]-	264.96680	138.2
[M]+	243.99158	133.8
[M]-	243.99268	133.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.