CID 79905

3-ethylpentane-3-thiol

Structural Information

Molecular Formula

C₇H₁₆S

SMILES

CCC(CC)(CC)S

InChI

InChI=1S/C7H16S/c1-4-7(8,5-2)6-3/h8H,4-6H2,1-3H3

InChIKey

RZMDDQFQBIBLDF-UHFFFAOYSA-N

Compound name

3-ethylpentane-3-thiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 52
Patents: 132.09727 Da
Monoisotopic Mass: 3.1
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]+	133.104546	129.0
[M+Na]+	155.086488	136.3
[M-H]-	131.089994	129.7
[M+NH4]+	150.131093	152.0
[M+K]+	171.060428	135.3
[M+H-H2O]+	115.094530	124.8
[M+HCOO]-	177.095471	145.5
[M+CH3COO]-	191.111121	174.7
[M+Na-2H]-	153.071936	132.5
[M]+	132.09672142	132.2
[M]-	132.09781858	132.2

Literature stripe

literature stripe

Patent stripe

patents stripe