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

4
Annotation Hits: 0
References: 51
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]+	191.11003	144.9
[M+Na]+	213.09197	153.6
[M+NH4]+	208.13657	152.5
[M+K]+	229.06591	146.5
[M-H]-	189.09547	144.0
[M+Na-2H]-	211.07742	146.6
[M]+	190.10220	146.1
[M]-	190.10330	146.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe