CID 61662

Methyl 2-thiofuroate

Structural Information

Molecular Formula

SMILES

CSC(=O)C1=CC=CO1

InChI

InChI=1S/C6H6O2S/c1-9-6(7)5-3-2-4-8-5/h2-4H,1H3

InChIKey

ISKUAGFDTRLBHG-UHFFFAOYSA-N

Compound name

S-methyl furan-2-carbothioate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 0
References: 104
Patents: 142.00885 Da
Monoisotopic Mass: 1.4
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]+	143.016126	126.1
[M+Na]+	164.998068	135.3
[M-H]-	141.001574	131.2
[M+NH4]+	160.042673	148.9
[M+K]+	180.972008	135.4
[M+H-H2O]+	125.006110	121.5
[M+HCOO]-	187.007051	146.0
[M+CH3COO]-	201.022701	169.5
[M+Na-2H]-	162.983516	129.8
[M]+	142.00830142	130.0
[M]-	142.00939858	130.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe