CID 20466332

Tert-decanethiol

Structural Information

Molecular Formula

C₁₀H₂₂S

SMILES

CCCCCCCC(C)(C)S

InChI

InChI=1S/C10H22S/c1-4-5-6-7-8-9-10(2,3)11/h11H,4-9H2,1-3H3

InChIKey

CXAQLKBZAORQNK-UHFFFAOYSA-N

Compound name

2-methylnonane-2-thiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 262
Patents: 174.14423 Da
Monoisotopic Mass: 4.5
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	142.5
[M+Na]+	197.13345	148.6
[M-H]-	173.13695	142.6
[M+NH4]+	192.17805	163.8
[M+K]+	213.10739	146.8
[M+H-H2O]+	157.14149	137.7
[M+HCOO]-	219.14243	158.0
[M+CH3COO]-	233.15808	183.8
[M+Na-2H]-	195.11890	144.5
[M]+	174.14368	146.9
[M]-	174.14478	146.9

Literature stripe

literature stripe

Patent stripe

patents stripe