CID 520119

1,3-butanedithiol

Structural Information

Molecular Formula

C₄H₁₀S₂

SMILES

CC(CCS)S

InChI

InChI=1S/C4H10S2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3

InChIKey

XMEPRJBZFCWFKN-UHFFFAOYSA-N

Compound name

butane-1,3-dithiol

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 2
References: 2007
Patents: 122.02239 Da
Monoisotopic Mass: 1.6
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	120.1
[M+Na]+	145.011608	127.8
[M-H]-	121.015114	120.8
[M+NH4]+	140.056213	143.2
[M+K]+	160.985548	126.1
[M+H-H2O]+	105.019650	115.5
[M+HCOO]-	167.020591	131.9
[M+CH3COO]-	181.036241	171.3
[M+Na-2H]-	142.997056	120.7
[M]+	122.02184142	122.7
[M]-	122.02293858	122.7

Literature stripe

literature stripe

Patent stripe

patents stripe