CID 6430879

3-mercaptoheptyl acetate

Structural Information

Molecular Formula

C₉H₁₈O₂S

SMILES

CCCCC(CCOC(=O)C)S

InChI

InChI=1S/C9H18O2S/c1-3-4-5-9(12)6-7-11-8(2)10/h9,12H,3-7H2,1-2H3

InChIKey

JWESHEXXXWDVAQ-UHFFFAOYSA-N

Compound name

3-sulfanylheptyl acetate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 0
References: 42
Patents: 190.10275 Da
Monoisotopic Mass: 2.6
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]+	191.110026	144.3
[M+Na]+	213.091968	150.0
[M-H]-	189.095474	144.4
[M+NH4]+	208.136573	164.5
[M+K]+	229.065908	149.2
[M+H-H2O]+	173.100010	138.9
[M+HCOO]-	235.100951	160.2
[M+CH3COO]-	249.116601	184.1
[M+Na-2H]-	211.077416	144.0
[M]+	190.10220142	149.6
[M]-	190.10329858	149.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe