CID 79148

1,4-butanedithiol

Structural Information

Molecular Formula

C₄H₁₀S₂

SMILES

C(CCS)CS

InChI

InChI=1S/C4H10S2/c5-3-1-2-4-6/h5-6H,1-4H2

InChIKey

SMTOKHQOVJRXLK-UHFFFAOYSA-N

Compound name

butane-1,4-dithiol

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 5
References: 10837
Patents: 122.02239 Da
Monoisotopic Mass: 1.5
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]+	123.029666	119.7
[M+Na]+	145.011608	127.7
[M-H]-	121.015114	120.3
[M+NH4]+	140.056213	142.8
[M+K]+	160.985548	125.6
[M+H-H2O]+	105.019650	115.1
[M+HCOO]-	167.020591	132.5
[M+CH3COO]-	181.036241	170.6
[M+Na-2H]-	142.997056	121.3
[M]+	122.02184142	122.8
[M]-	122.02293858	122.8

Literature stripe

literature stripe

Patent stripe

patents stripe