CID 15225386

94278-26-9

Structural Information

Molecular Formula

C₉H₁₂O₃S

SMILES

COC(=O)CCSCC1=CC=CO1

InChI

InChI=1S/C9H12O3S/c1-11-9(10)4-6-13-7-8-3-2-5-12-8/h2-3,5H,4,6-7H2,1H3

InChIKey

MXXNUXUTQGTBGJ-UHFFFAOYSA-N

Compound name

methyl 3-(furan-2-ylmethylsulfanyl)propanoate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 37
Patents: 200.05072 Da
Monoisotopic Mass: 1.3
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]+	201.057996	143.3
[M+Na]+	223.039938	151.1
[M-H]-	199.043444	147.9
[M+NH4]+	218.084543	163.7
[M+K]+	239.013878	150.9
[M+H-H2O]+	183.047980	138.0
[M+HCOO]-	245.048921	162.5
[M+CH3COO]-	259.064571	180.5
[M+Na-2H]-	221.025386	145.6
[M]+	200.05017142	149.7
[M]-	200.05126858	149.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe