CID 66043

1,4-benzenedimethanethiol

Structural Information

Molecular Formula

C₈H₁₀S₂

SMILES

C1=CC(=CC=C1CS)CS

InChI

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

InChIKey

IYPNRTQAOXLCQW-UHFFFAOYSA-N

Compound name

[4-(sulfanylmethyl)phenyl]methanethiol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 16
References: 4099
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	131.5
[M+Na]+	193.01162	144.7
[M+NH4]+	188.05622	142.4
[M+K]+	208.98556	133.4
[M-H]-	169.01512	135.5
[M+Na-2H]-	190.99707	138.3
[M]+	170.02185	135.7
[M]-	170.02295	135.7

Literature stripe

literature stripe

Patent stripe

patents stripe