CID 89898

2-mercaptoethyl heptanoate

Structural Information

Molecular Formula

C₉H₁₈O₂S

SMILES

CCCCCCC(=O)OCCS

InChI

InChI=1S/C9H18O2S/c1-2-3-4-5-6-9(10)11-7-8-12/h12H,2-8H2,1H3

InChIKey

RAQXZZCIQKGGNI-UHFFFAOYSA-N

Compound name

2-sulfanylethyl heptanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 58
Patents: 190.10275 Da
Monoisotopic Mass: 2.9
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	144.7
[M+Na]+	213.09197	153.8
[M+NH4]+	208.13657	152.4
[M+K]+	229.06591	145.9
[M-H]-	189.09547	144.0
[M+Na-2H]-	211.07742	146.7
[M]+	190.10220	146.1
[M]-	190.10330	146.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe