CID 170225

Heptyl mercaptoacetate

Structural Information

Molecular Formula

C₉H₁₈O₂S

SMILES

CCCCCCCOC(=O)CS

InChI

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

InChIKey

GBJFQMKBFBYNPC-UHFFFAOYSA-N

Compound name

heptyl 2-sulfanylacetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 23
Patents: 190.10275 Da
Monoisotopic Mass: 3.3
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	143.9
[M+Na]+	213.091968	149.9
[M-H]-	189.095474	143.9
[M+NH4]+	208.136573	164.3
[M+K]+	229.065908	148.7
[M+H-H2O]+	173.100010	138.5
[M+HCOO]-	235.100951	161.0
[M+CH3COO]-	249.116601	183.3
[M+Na-2H]-	211.077416	144.8
[M]+	190.10220142	149.9
[M]-	190.10329858	149.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe