CID 520196

Tert-nonanethiol

Structural Information

Molecular Formula

C₉H₂₀S

SMILES

CCCCCCC(C)(C)S

InChI

InChI=1S/C9H20S/c1-4-5-6-7-8-9(2,3)10/h10H,4-8H2,1-3H3

InChIKey

MPBLPZLNKKGCGP-UHFFFAOYSA-N

Compound name

2-methyloctane-2-thiol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 1765
Patents: 160.12857 Da
Monoisotopic Mass: 4.0
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]+	161.135846	138.0
[M+Na]+	183.117788	144.5
[M-H]-	159.121294	138.3
[M+NH4]+	178.162393	159.9
[M+K]+	199.091728	143.0
[M+H-H2O]+	143.125830	133.5
[M+HCOO]-	205.126771	153.9
[M+CH3COO]-	219.142421	180.7
[M+Na-2H]-	181.103236	140.5
[M]+	160.12802142	142.0
[M]-	160.12911858	142.0

Literature stripe

literature stripe

Patent stripe

patents stripe