CID 3002939

Schembl6766219

Structural Information

Molecular Formula

C₁₄H₁₅N₃OS

SMILES

C1=CC=C(C=C1)OCCNC(=S)NC2=CC=CC=N2

InChI

InChI=1S/C14H15N3OS/c19-14(17-13-8-4-5-9-15-13)16-10-11-18-12-6-2-1-3-7-12/h1-9H,10-11H2,(H2,15,16,17,19)

InChIKey

RFROJUPYUFWVPT-UHFFFAOYSA-N

Compound name

1-(2-phenoxyethyl)-3-pyridin-2-ylthiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 273.0936 Da
Monoisotopic Mass: 2.5
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]+	274.10088	159.7
[M+Na]+	296.08282	165.1
[M-H]-	272.08632	164.5
[M+NH4]+	291.12742	174.0
[M+K]+	312.05676	160.1
[M+H-H2O]+	256.09086	150.9
[M+HCOO]-	318.09180	179.1
[M+CH3COO]-	332.10745	198.9
[M+Na-2H]-	294.06827	165.0
[M]+	273.09305	159.9
[M]-	273.09415	159.9

Literature stripe

literature stripe

Patent stripe

patents stripe