CID 7639

Chlorbenside

Structural Information

Molecular Formula

C₁₃H₁₀Cl₂S

SMILES

C1=CC(=CC=C1CSC2=CC=C(C=C2)Cl)Cl

InChI

InChI=1S/C13H10Cl2S/c14-11-3-1-10(2-4-11)9-16-13-7-5-12(15)6-8-13/h1-8H,9H2

InChIKey

ZHLKXBJTJHRTTE-UHFFFAOYSA-N

Compound name

1-chloro-4-[(4-chlorophenyl)methylsulfanyl]benzene

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 4
References: 5525
Patents: 267.98804 Da
Monoisotopic Mass: 5.2
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]+	268.99532	152.3
[M+Na]+	290.97726	162.6
[M-H]-	266.98076	158.9
[M+NH4]+	286.02186	171.0
[M+K]+	306.95120	155.3
[M+H-H2O]+	250.98530	147.4
[M+HCOO]-	312.98624	162.3
[M+CH3COO]-	327.00189	165.1
[M+Na-2H]-	288.96271	155.2
[M]+	267.98749	157.2
[M]-	267.98859	157.2

Literature stripe

literature stripe

Patent stripe

patents stripe