CID 16206112

S-furfuryl 2-methylpropanethioate

Structural Information

Molecular Formula

C₉H₁₂O₂S

SMILES

CC(C)C(=O)SCC1=CC=CO1

InChI

InChI=1S/C9H12O2S/c1-7(2)9(10)12-6-8-4-3-5-11-8/h3-5,7H,6H2,1-2H3

InChIKey

PWPUWIDPJVNGQU-UHFFFAOYSA-N

Compound name

S-(furan-2-ylmethyl) 2-methylpropanethioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 184.0558 Da
Monoisotopic Mass: 2.3
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]+	185.063076	140.6
[M+Na]+	207.045018	148.2
[M-H]-	183.048524	145.3
[M+NH4]+	202.089623	161.6
[M+K]+	223.018958	148.0
[M+H-H2O]+	167.053060	135.5
[M+HCOO]-	229.054001	158.5
[M+CH3COO]-	243.069651	179.4
[M+Na-2H]-	205.030466	141.7
[M]+	184.05525142	144.9
[M]-	184.05634858	144.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.