CID 53471638

S-prenyl thioisopentanoate

Structural Information

Molecular Formula

C₁₀H₁₈OS

SMILES

CC(C)CC(=O)SCC=C(C)C

InChI

InChI=1S/C10H18OS/c1-8(2)5-6-12-10(11)7-9(3)4/h5,9H,6-7H2,1-4H3

InChIKey

XRSCNXJBNPBYOO-UHFFFAOYSA-N

Compound name

S-(3-methylbut-2-enyl) 3-methylbutanethioate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 26
Patents: 186.10783 Da
Monoisotopic Mass: 3.4
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]+	187.115106	144.0
[M+Na]+	209.097048	149.6
[M-H]-	185.100554	144.2
[M+NH4]+	204.141653	164.5
[M+K]+	225.070988	147.9
[M+H-H2O]+	169.105090	139.0
[M+HCOO]-	231.106031	158.6
[M+CH3COO]-	245.121681	184.5
[M+Na-2H]-	207.082496	142.1
[M]+	186.10728142	146.9
[M]-	186.10837858	146.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe