CID 557397

3-furfuryl-rhodanine

Structural Information

Molecular Formula

C₈H₇NO₂S₂

SMILES

C1C(=O)N(C(=S)S1)CC2=CC=CO2

InChI

InChI=1S/C8H7NO2S2/c10-7-5-13-8(12)9(7)4-6-2-1-3-11-6/h1-3H,4-5H2

InChIKey

POEGXFNVFURMLC-UHFFFAOYSA-N

Compound name

3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 29
Patents: 212.99182 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]+	213.999096	143.6
[M+Na]+	235.981038	154.5
[M-H]-	211.984544	150.7
[M+NH4]+	231.025643	164.6
[M+K]+	251.954978	152.1
[M+H-H2O]+	195.989080	139.3
[M+HCOO]-	257.990021	157.3
[M+CH3COO]-	272.005671	157.5
[M+Na-2H]-	233.966486	141.7
[M]+	212.99127142	146.4
[M]-	212.99236858	146.4

Literature stripe

literature stripe

Patent stripe

patents stripe