CID 14548839

17109-66-9

Structural Information

Molecular Formula

C₈H₁₀S₂

SMILES

C1=CC=C(C=C1)SCCS

InChI

InChI=1S/C8H10S2/c9-6-7-10-8-4-2-1-3-5-8/h1-5,9H,6-7H2

InChIKey

HABQRYRMGGTZFS-UHFFFAOYSA-N

Compound name

2-phenylsulfanylethanethiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 323
Patents: 170.0224 Da
Monoisotopic Mass: 3.1
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]+	171.02968	130.0
[M+Na]+	193.01162	138.4
[M-H]-	169.01512	133.7
[M+NH4]+	188.05622	151.3
[M+K]+	208.98556	134.4
[M+H-H2O]+	153.01966	124.6
[M+HCOO]-	215.02060	143.9
[M+CH3COO]-	229.03625	177.5
[M+Na-2H]-	190.99707	132.8
[M]+	170.02185	132.5
[M]-	170.02295	132.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe