CID 41570

2,5-dimethyl-3-thioisovalerylfuran

Structural Information

Molecular Formula

C₁₁H₁₆O₂S

SMILES

CC1=CC(=C(O1)C)SC(=O)CC(C)C

InChI

InChI=1S/C11H16O2S/c1-7(2)5-11(12)14-10-6-8(3)13-9(10)4/h6-7H,5H2,1-4H3

InChIKey

XFNLWIPNTYNNJX-UHFFFAOYSA-N

Compound name

S-(2,5-dimethylfuran-3-yl) 3-methylbutanethioate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 0
References: 31
Patents: 212.0871 Da
Monoisotopic Mass: 3.3
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]+	213.094376	147.8
[M+Na]+	235.076318	156.3
[M-H]-	211.079824	152.8
[M+NH4]+	230.120923	168.3
[M+K]+	251.050258	155.5
[M+H-H2O]+	195.084360	142.9
[M+HCOO]-	257.085301	164.9
[M+CH3COO]-	271.100951	187.7
[M+Na-2H]-	233.061766	146.7
[M]+	212.08655142	153.6
[M]-	212.08764858	153.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe