CID 69810

2-methyl-2-heptanethiol

Structural Information

Molecular Formula

C₈H₁₈S

SMILES

CCCCCC(C)(C)S

InChI

InChI=1S/C8H18S/c1-4-5-6-7-8(2,3)9/h9H,4-7H2,1-3H3

InChIKey

KSTAKRCVPORMCA-UHFFFAOYSA-N

Compound name

2-methylheptane-2-thiol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 392
Patents: 146.11292 Da
Monoisotopic Mass: 3.5
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]+	147.12020	135.8
[M+Na]+	169.10214	146.0
[M+NH4]+	164.14674	145.0
[M+K]+	185.07608	137.7
[M-H]-	145.10564	136.0
[M+Na-2H]-	167.08759	139.2
[M]+	146.11237	137.9
[M]-	146.11347	137.9

Literature stripe

literature stripe

Patent stripe

patents stripe