CID 11674430

Chembl201403

Structural Information

Molecular Formula

C₁₉H₁₇N₃OS

SMILES

C1=CC=C(C=C1)COC2=C(N=CC=C2)NC(=S)NC3=CC=CC=C3

InChI

InChI=1S/C19H17N3OS/c24-19(21-16-10-5-2-6-11-16)22-18-17(12-7-13-20-18)23-14-15-8-3-1-4-9-15/h1-13H,14H2,(H2,20,21,22,24)

InChIKey

NGJPMRLICDBXEP-UHFFFAOYSA-N

Compound name

1-phenyl-3-(3-phenylmethoxypyridin-2-yl)thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 335.10922 Da
Monoisotopic Mass: 3.8
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]+	336.11650	175.9
[M+Na]+	358.09844	181.5
[M-H]-	334.10194	183.8
[M+NH4]+	353.14304	187.4
[M+K]+	374.07238	174.7
[M+H-H2O]+	318.10648	166.0
[M+HCOO]-	380.10742	195.1
[M+CH3COO]-	394.12307	185.7
[M+Na-2H]-	356.08389	180.9
[M]+	335.10867	175.7
[M]-	335.10977	175.7

Literature stripe

literature stripe

Patent stripe

patents stripe