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

3
Annotation Hits: 5
References: 9573
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]+	123.02967	122.6
[M+Na]+	145.01161	133.0
[M+NH4]+	140.05621	132.7
[M+K]+	160.98555	123.0
[M-H]-	121.01511	123.9
[M+Na-2H]-	142.99706	125.9
[M]+	122.02184	125.4
[M]-	122.02294	125.4

Literature stripe

literature stripe

Patent stripe

patents stripe