CID 77097

Bis(phenylthio)methane

Structural Information

Molecular Formula

C₁₃H₁₂S₂

SMILES

C1=CC=C(C=C1)SCSC2=CC=CC=C2

InChI

InChI=1S/C13H12S2/c1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13/h1-10H,11H2

InChIKey

ZHUPZVIALZHGGP-UHFFFAOYSA-N

Compound name

phenylsulfanylmethylsulfanylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 209
Patents: 232.03804 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]+	233.04532	145.8
[M+Na]+	255.02726	154.0
[M-H]-	231.03076	152.3
[M+NH4]+	250.07186	164.4
[M+K]+	271.00120	148.0
[M+H-H2O]+	215.03530	139.3
[M+HCOO]-	277.03624	160.1
[M+CH3COO]-	291.05189	158.3
[M+Na-2H]-	253.01271	149.2
[M]+	232.03749	147.7
[M]-	232.03859	147.7

Literature stripe

literature stripe

Patent stripe

patents stripe