CID 586424

1,3-benzenedimethanethiol

Structural Information

Molecular Formula

C₈H₁₀S₂

SMILES

C1=CC(=CC(=C1)CS)CS

InChI

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

InChIKey

JSNABGZJVWSNOB-UHFFFAOYSA-N

Compound name

[3-(sulfanylmethyl)phenyl]methanethiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 2948
Patents: 170.0224 Da
Monoisotopic Mass: 2.1
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	129.4
[M+Na]+	193.01162	138.5
[M-H]-	169.01512	133.4
[M+NH4]+	188.05622	150.9
[M+K]+	208.98556	134.5
[M+H-H2O]+	153.01966	124.1
[M+HCOO]-	215.02060	143.1
[M+CH3COO]-	229.03625	178.5
[M+Na-2H]-	190.99707	131.5
[M]+	170.02185	132.2
[M]-	170.02295	132.2

Literature stripe

literature stripe

Patent stripe

patents stripe