CID 23792110

Oprea1_349243

Structural Information

Molecular Formula

C₁₃H₁₂N₂O₂S

SMILES

C1C(=O)N(C(S1)C2=CN=CC=C2)CC3=CC=CO3

InChI

InChI=1S/C13H12N2O2S/c16-12-9-18-13(10-3-1-5-14-7-10)15(12)8-11-4-2-6-17-11/h1-7,13H,8-9H2

InChIKey

ZLRWMLFECXCALC-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 260.06195 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]+	261.069226	156.4
[M+Na]+	283.051168	165.9
[M-H]-	259.054674	165.3
[M+NH4]+	278.095773	173.5
[M+K]+	299.025108	163.4
[M+H-H2O]+	243.059210	149.5
[M+HCOO]-	305.060151	174.0
[M+CH3COO]-	319.075801	169.4
[M+Na-2H]-	281.036616	156.0
[M]+	260.06140142	158.7
[M]-	260.06249858	158.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.