CID 23183284

76938-92-6

Structural Information

Molecular Formula

C₉H₁₈O₂S

SMILES

CCSC(C)CC(CC(=O)C)O

InChI

InChI=1S/C9H18O2S/c1-4-12-8(3)6-9(11)5-7(2)10/h8-9,11H,4-6H2,1-3H3

InChIKey

LWOXTOGNUNDUMJ-UHFFFAOYSA-N

Compound name

6-ethylsulfanyl-4-hydroxyheptan-2-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 17
Patents: 190.10275 Da
Monoisotopic Mass: 1.1
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]+	191.11003	144.8
[M+Na]+	213.09197	149.6
[M-H]-	189.09547	143.4
[M+NH4]+	208.13657	164.1
[M+K]+	229.06591	148.3
[M+H-H2O]+	173.10001	139.7
[M+HCOO]-	235.10095	158.1
[M+CH3COO]-	249.11660	183.0
[M+Na-2H]-	211.07742	142.8
[M]+	190.10220	147.6
[M]-	190.10330	147.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe