CID 148283890

Cyclohexyl 3-(methylsulfanyl)propanoate

Structural Information

Molecular Formula

C₁₀H₁₈O₂S

SMILES

CSCCC(=O)OC1CCCCC1

InChI

InChI=1S/C10H18O2S/c1-13-8-7-10(11)12-9-5-3-2-4-6-9/h9H,2-8H2,1H3

InChIKey

KVXSCICTJTWXTD-UHFFFAOYSA-N

Compound name

cyclohexyl 3-methylsulfanylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 202.10275 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]+	203.110026	146.2
[M+Na]+	225.091968	150.2
[M-H]-	201.095474	148.7
[M+NH4]+	220.136573	165.6
[M+K]+	241.065908	148.7
[M+H-H2O]+	185.100010	140.3
[M+HCOO]-	247.100951	160.4
[M+CH3COO]-	261.116601	182.6
[M+Na-2H]-	223.077416	146.5
[M]+	202.10220142	145.9
[M]-	202.10329858	145.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.