CID 10990

Butane, 1,1'-thiobis[3-methyl-

Structural Information

Molecular Formula

C₁₀H₂₂S

SMILES

CC(C)CCSCCC(C)C

InChI

InChI=1S/C10H22S/c1-9(2)5-7-11-8-6-10(3)4/h9-10H,5-8H2,1-4H3

InChIKey

JWEWNTJADCWFRP-UHFFFAOYSA-N

Compound name

3-methyl-1-(3-methylbutylsulfanyl)butane

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 392
Patents: 174.14423 Da
Monoisotopic Mass: 4.3
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]+	175.15151	142.7
[M+Na]+	197.13345	147.8
[M-H]-	173.13695	142.7
[M+NH4]+	192.17805	163.8
[M+K]+	213.10739	146.5
[M+H-H2O]+	157.14149	137.5
[M+HCOO]-	219.14243	157.6
[M+CH3COO]-	233.15808	185.0
[M+Na-2H]-	195.11890	141.8
[M]+	174.14368	146.3
[M]-	174.14478	146.3

Literature stripe

literature stripe

Patent stripe

patents stripe