CID 284509

79208-53-0

Structural Information

Molecular Formula

C₁₆H₁₄S₂

SMILES

C1=CC=C(C=C1)CSC#CSCC2=CC=CC=C2

InChI

InChI=1S/C16H14S2/c1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h1-10H,13-14H2

InChIKey

OPNRNXVGEVXHPQ-UHFFFAOYSA-N

Compound name

2-benzylsulfanylethynylsulfanylmethylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 265
Patents: 270.05368 Da
Monoisotopic Mass: 5.1
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]+	271.06096	150.0
[M+Na]+	293.04290	163.9
[M+NH4]+	288.08750	157.0
[M+K]+	309.01684	148.8
[M-H]-	269.04640	148.0
[M+Na-2H]-	291.02835	156.6
[M]+	270.05313	151.7
[M]-	270.05423	151.7

Literature stripe

literature stripe

Patent stripe

patents stripe