CID 12507903

1-(benzylsulfanyl)-2-(chloromethyl)benzene

Structural Information

Molecular Formula

C₁₄H₁₃ClS

SMILES

C1=CC=C(C=C1)CSC2=CC=CC=C2CCl

InChI

InChI=1S/C14H13ClS/c15-10-13-8-4-5-9-14(13)16-11-12-6-2-1-3-7-12/h1-9H,10-11H2

InChIKey

UWMPWJXKRMTVIN-UHFFFAOYSA-N

Compound name

1-benzylsulfanyl-2-(chloromethyl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 32
Patents: 248.04265 Da
Monoisotopic Mass: 4.3
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]+	249.04993	151.4
[M+Na]+	271.03187	160.2
[M-H]-	247.03537	158.2
[M+NH4]+	266.07647	170.2
[M+K]+	287.00581	153.7
[M+H-H2O]+	231.03991	145.3
[M+HCOO]-	293.04085	166.2
[M+CH3COO]-	307.05650	164.2
[M+Na-2H]-	269.01732	155.2
[M]+	248.04210	155.1
[M]-	248.04320	155.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe