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

3
Annotation Hits: 16
References: 4029
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]+	171.029676	129.4
[M+Na]+	193.011618	138.5
[M-H]-	169.015124	133.4
[M+NH4]+	188.056223	150.9
[M+K]+	208.985558	134.5
[M+H-H2O]+	153.019660	124.1
[M+HCOO]-	215.020601	143.1
[M+CH3COO]-	229.036251	178.5
[M+Na-2H]-	190.997066	131.5
[M]+	170.02185142	132.2
[M]-	170.02294858	132.2

Literature stripe

literature stripe

Patent stripe

patents stripe