CID 701009

886-60-2

Structural Information

Molecular Formula

C₁₂H₁₁N₃S

SMILES

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

InChI

InChI=1S/C12H11N3S/c16-12(14-10-6-2-1-3-7-10)15-11-8-4-5-9-13-11/h1-9H,(H2,13,14,15,16)

InChIKey

JFHXWMRFXORESD-UHFFFAOYSA-N

Compound name

1-phenyl-3-pyridin-2-ylthiourea

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 11
References: 50
Patents: 229.06737 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]+	230.07465	147.7
[M+Na]+	252.05659	154.3
[M-H]-	228.06009	153.0
[M+NH4]+	247.10119	164.0
[M+K]+	268.03053	149.2
[M+H-H2O]+	212.06463	139.6
[M+HCOO]-	274.06557	167.6
[M+CH3COO]-	288.08122	159.5
[M+Na-2H]-	250.04204	154.0
[M]+	229.06682	146.0
[M]-	229.06792	146.0

Literature stripe

literature stripe

Patent stripe

patents stripe