CID 53425775

3-mercapto-3-methylbutyl isovalerate

Structural Information

Molecular Formula

C₁₀H₂₀O₂S

SMILES

CC(C)CC(=O)OCCC(C)(C)S

InChI

InChI=1S/C10H20O2S/c1-8(2)7-9(11)12-6-5-10(3,4)13/h8,13H,5-7H2,1-4H3

InChIKey

OECQIVOKDHNGNJ-UHFFFAOYSA-N

Compound name

(3-methyl-3-sulfanylbutyl) 3-methylbutanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 32
Patents: 204.11841 Da
Monoisotopic Mass: 2.6
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]+	205.12569	150.4
[M+Na]+	227.10763	158.5
[M+NH4]+	222.15223	157.5
[M+K]+	243.08157	152.4
[M-H]-	203.11113	148.7
[M+Na-2H]-	225.09308	151.6
[M]+	204.11786	151.4
[M]-	204.11896	151.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe