CID 233929

26504-29-0

Structural Information

Molecular Formula

C₁₅H₁₄S₃

SMILES

C1=CC=C(C=C1)CSC(=S)SCC2=CC=CC=C2

InChI

InChI=1S/C15H14S3/c16-15(17-11-13-7-3-1-4-8-13)18-12-14-9-5-2-6-10-14/h1-10H,11-12H2

InChIKey

LAKYXBYUROTWBI-UHFFFAOYSA-N

Compound name

bis(benzylsulfanyl)methanethione

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 2
References: 2157
Patents: 290.02576 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]+	291.033036	159.9
[M+Na]+	313.014978	167.2
[M-H]-	289.018484	165.1
[M+NH4]+	308.059583	175.8
[M+K]+	328.988918	158.7
[M+H-H2O]+	273.023020	153.1
[M+HCOO]-	335.023961	166.7
[M+CH3COO]-	349.039611	170.1
[M+Na-2H]-	311.000426	160.3
[M]+	290.02521142	160.3
[M]-	290.02630858	160.3

Literature stripe

literature stripe

Patent stripe

patents stripe