CID 548370

Pentyl 3-(methylthio)propionate

Structural Information

Molecular Formula

C₉H₁₈O₂S

SMILES

CCCCCOC(=O)CCSC

InChI

InChI=1S/C9H18O2S/c1-3-4-5-7-11-9(10)6-8-12-2/h3-8H2,1-2H3

InChIKey

VSCXQPTWKZWPQB-UHFFFAOYSA-N

Compound name

pentyl 3-methylsulfanylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 190.10275 Da
Monoisotopic Mass: 2.5
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]+	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