CID 101755449

Methylthiomethyl 2-methylbutanethiolate

Structural Information

Molecular Formula

C₇H₁₄OS₂

SMILES

CCC(C)C(=O)SCSC

InChI

InChI=1S/C7H14OS2/c1-4-6(2)7(8)10-5-9-3/h6H,4-5H2,1-3H3

InChIKey

AYTNIMHIGAUCEN-UHFFFAOYSA-N

Compound name

S-(methylsulfanylmethyl) 2-methylbutanethioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 178.04861 Da
Monoisotopic Mass: 2.8
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]+	179.05589	136.5
[M+Na]+	201.03783	142.8
[M-H]-	177.04133	136.6
[M+NH4]+	196.08243	157.2
[M+K]+	217.01177	140.5
[M+H-H2O]+	161.04587	131.3
[M+HCOO]-	223.04681	146.7
[M+CH3COO]-	237.06246	181.2
[M+Na-2H]-	199.02328	134.9
[M]+	178.04806	140.2
[M]-	178.04916	140.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.