CID 107364

5028-81-9

Structural Information

Molecular Formula

C₁₃H₁₆N₂O₂S

SMILES

CC(=O)N=C1N(CCS1)CC(C2=CC=CC=C2)O

InChI

InChI=1S/C13H16N2O2S/c1-10(16)14-13-15(7-8-18-13)9-12(17)11-5-3-2-4-6-11/h2-6,12,17H,7-9H2,1H3

InChIKey

DPCPMQDXCUSGFW-UHFFFAOYSA-N

Compound name

N-[3-(2-hydroxy-2-phenylethyl)-1,3-thiazolidin-2-ylidene]acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 264.09326 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]+	265.100536	161.0
[M+Na]+	287.082478	166.4
[M-H]-	263.085984	166.1
[M+NH4]+	282.127083	178.0
[M+K]+	303.056418	163.3
[M+H-H2O]+	247.090520	153.6
[M+HCOO]-	309.091461	177.1
[M+CH3COO]-	323.107111	194.7
[M+Na-2H]-	285.067926	159.8
[M]+	264.09271142	160.4
[M]-	264.09380858	160.4

Literature stripe

literature stripe

Patent stripe

patents stripe