CID 9361740

878465-81-7

Structural Information

Molecular Formula

C₁₂H₁₀O₃S

SMILES

C1=CC=C(C=C1)SCC2=C(OC=C2)C(=O)O

InChI

InChI=1S/C12H10O3S/c13-12(14)11-9(6-7-15-11)8-16-10-4-2-1-3-5-10/h1-7H,8H2,(H,13,14)

InChIKey

YCGOMTXSMKAZBN-UHFFFAOYSA-N

Compound name

3-(phenylsulfanylmethyl)furan-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 0
Patents: 234.03506 Da
Monoisotopic Mass: 2.9
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]+	235.042336	149.9
[M+Na]+	257.024278	158.3
[M-H]-	233.027784	156.7
[M+NH4]+	252.068883	168.0
[M+K]+	272.998218	155.8
[M+H-H2O]+	217.032320	144.2
[M+HCOO]-	279.033261	168.3
[M+CH3COO]-	293.048911	184.4
[M+Na-2H]-	255.009726	152.0
[M]+	234.03451142	153.5
[M]-	234.03560858	153.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.