CID 538678

S-propyl hexanethioate

Structural Information

Molecular Formula

SMILES

CCCCCC(=O)SCCC

InChI

InChI=1S/C9H18OS/c1-3-5-6-7-9(10)11-8-4-2/h3-8H2,1-2H3

InChIKey

XWEXGRZJPGGXCY-UHFFFAOYSA-N

Compound name

S-propyl hexanethioate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 21
Patents: 174.10783 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]+	175.11511	140.5
[M+Na]+	197.09705	146.6
[M-H]-	173.10055	140.6
[M+NH4]+	192.14165	161.5
[M+K]+	213.07099	144.9
[M+H-H2O]+	157.10509	135.3
[M+HCOO]-	219.10603	157.2
[M+CH3COO]-	233.12168	181.4
[M+Na-2H]-	195.08250	141.2
[M]+	174.10728	145.0
[M]-	174.10838	145.0

Literature stripe

literature stripe

Patent stripe

patents stripe