CID 7022533

108499-33-8

Structural Information

Molecular Formula

C₈H₁₀O₃S

SMILES

COC(=O)CSCC1=CC=CO1

InChI

InChI=1S/C8H10O3S/c1-10-8(9)6-12-5-7-3-2-4-11-7/h2-4H,5-6H2,1H3

InChIKey

XPVNCXPHDABNLE-UHFFFAOYSA-N

Compound name

methyl 2-(furan-2-ylmethylsulfanyl)acetate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 22
Patents: 186.03506 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]+	187.042336	138.7
[M+Na]+	209.024278	146.9
[M-H]-	185.027784	143.4
[M+NH4]+	204.068883	159.6
[M+K]+	224.998218	146.9
[M+H-H2O]+	169.032320	133.6
[M+HCOO]-	231.033261	158.2
[M+CH3COO]-	245.048911	177.5
[M+Na-2H]-	207.009726	141.5
[M]+	186.03451142	144.7
[M]-	186.03560858	144.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe