CID 110968

2-ethylhexanethiol

Structural Information

Molecular Formula

C₈H₁₈S

SMILES

CCCCC(CC)CS

InChI

InChI=1S/C8H18S/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3

InChIKey

UCJMHYXRQZYNNL-UHFFFAOYSA-N

Compound name

2-ethylhexane-1-thiol

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 1
References: 4905
Patents: 146.11292 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]+	147.12020	133.4
[M+Na]+	169.10214	139.6
[M-H]-	145.10564	133.7
[M+NH4]+	164.14674	155.6
[M+K]+	185.07608	138.4
[M+H-H2O]+	129.11018	128.5
[M+HCOO]-	191.11112	150.0
[M+CH3COO]-	205.12677	178.2
[M+Na-2H]-	167.08759	134.6
[M]+	146.11237	136.8
[M]-	146.11347	136.8

Literature stripe

literature stripe

Patent stripe

patents stripe