CID 54281757

Fema no. 4150

Structural Information

Molecular Formula

C₉H₁₈O₂S

SMILES

CC(C)COC(=O)CC(C)SC

InChI

InChI=1S/C9H18O2S/c1-7(2)6-11-9(10)5-8(3)12-4/h7-8H,5-6H2,1-4H3

InChIKey

RRGSLXQIRFOAEM-UHFFFAOYSA-N

Compound name

2-methylpropyl 3-methylsulfanylbutanoate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 43
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	144.3
[M+Na]+	213.09197	149.8
[M-H]-	189.09547	144.5
[M+NH4]+	208.13657	164.5
[M+K]+	229.06591	149.4
[M+H-H2O]+	173.10001	139.1
[M+HCOO]-	235.10095	159.2
[M+CH3COO]-	249.11660	185.0
[M+Na-2H]-	211.07742	142.9
[M]+	190.10220	149.0
[M]-	190.10330	149.0

Literature stripe

literature stripe

Patent stripe

patents stripe