CID 3003029

Chembl345996

Structural Information

Molecular Formula

C₁₂H₁₃N₃OS₂

SMILES

C1=CC=C(C=C1)OCCNC(=S)NC2=NC=CS2

InChI

InChI=1S/C12H13N3OS2/c17-11(15-12-14-7-9-18-12)13-6-8-16-10-4-2-1-3-5-10/h1-5,7,9H,6,8H2,(H2,13,14,15,17)

InChIKey

MJPUUVIJLSCJEY-UHFFFAOYSA-N

Compound name

1-(2-phenoxyethyl)-3-(1,3-thiazol-2-yl)thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 2
Patents: 279.05002 Da
Monoisotopic Mass: 2.6
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]+	280.05730	158.5
[M+Na]+	302.03924	165.4
[M-H]-	278.04274	163.6
[M+NH4]+	297.08384	175.0
[M+K]+	318.01318	159.8
[M+H-H2O]+	262.04728	150.9
[M+HCOO]-	324.04822	173.8
[M+CH3COO]-	338.06387	197.3
[M+Na-2H]-	300.02469	160.5
[M]+	279.04947	160.0
[M]-	279.05057	160.0

Literature stripe

literature stripe

Patent stripe

patents stripe