CID 686300

21780-68-7

Structural Information

Molecular Formula

C₁₃H₁₃N₃OS

SMILES

COC1=CC=C(C=C1)NC(=S)NC2=CC=CC=N2

InChI

InChI=1S/C13H13N3OS/c1-17-11-7-5-10(6-8-11)15-13(18)16-12-4-2-3-9-14-12/h2-9H,1H3,(H2,14,15,16,18)

InChIKey

PZCDNWLGSCLQCC-UHFFFAOYSA-N

Compound name

1-(4-methoxyphenyl)-3-pyridin-2-ylthiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 5
Patents: 259.07794 Da
Monoisotopic Mass: 2.3
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]+	260.08522	156.0
[M+Na]+	282.06716	162.8
[M-H]-	258.07066	161.5
[M+NH4]+	277.11176	171.3
[M+K]+	298.04110	158.0
[M+H-H2O]+	242.07520	147.6
[M+HCOO]-	304.07614	175.8
[M+CH3COO]-	318.09179	197.0
[M+Na-2H]-	280.05261	161.0
[M]+	259.07739	156.4
[M]-	259.07849	156.4

Literature stripe

literature stripe

Patent stripe

patents stripe