CID 522263

Methyl sec-butyl disulfide

Structural Information

Molecular Formula

C₅H₁₂S₂

SMILES

CCC(C)SSC

InChI

InChI=1S/C5H12S2/c1-4-5(2)7-6-3/h5H,4H2,1-3H3

InChIKey

QTWVOHZEDPQFTP-UHFFFAOYSA-N

Compound name

2-(methyldisulfanyl)butane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 136.03804 Da
Monoisotopic Mass: 2.2
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]+	137.045316	124.4
[M+Na]+	159.027258	131.7
[M-H]-	135.030764	124.9
[M+NH4]+	154.071863	146.9
[M+K]+	175.001198	129.7
[M+H-H2O]+	119.035300	119.6
[M+HCOO]-	181.036241	135.9
[M+CH3COO]-	195.051891	174.3
[M+Na-2H]-	157.012706	124.6
[M]+	136.03749142	127.4
[M]-	136.03858858	127.4

Literature stripe

literature stripe

Patent stripe

patents stripe