CID 94314

Sec-butyl disulfide

Structural Information

Molecular Formula

C₈H₁₈S₂

SMILES

CCC(C)SSC(C)CC

InChI

InChI=1S/C8H18S2/c1-5-7(3)9-10-8(4)6-2/h7-8H,5-6H2,1-4H3

InChIKey

QTWKINKGAHTPFJ-UHFFFAOYSA-N

Compound name

2-(butan-2-yldisulfanyl)butane

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 2
References: 644
Patents: 178.08499 Da
Monoisotopic Mass: 3.6
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]+	179.09227	137.6
[M+Na]+	201.07421	143.2
[M-H]-	177.07771	137.5
[M+NH4]+	196.11881	158.3
[M+K]+	217.04815	140.9
[M+H-H2O]+	161.08225	132.2
[M+HCOO]-	223.08319	147.0
[M+CH3COO]-	237.09884	183.9
[M+Na-2H]-	199.05966	135.3
[M]+	178.08444	141.0
[M]-	178.08554	141.0

Literature stripe

literature stripe

Patent stripe

patents stripe