CID 3002941

Schembl6763376

Structural Information

Molecular Formula

C₁₄H₁₄BrN₃OS

SMILES

C1=CC=C(C=C1)OCCNC(=S)NC2=NC=C(C=C2)Br

InChI

InChI=1S/C14H14BrN3OS/c15-11-6-7-13(17-10-11)18-14(20)16-8-9-19-12-4-2-1-3-5-12/h1-7,10H,8-9H2,(H2,16,17,18,20)

InChIKey

IGUSRAUQMPIOLK-UHFFFAOYSA-N

Compound name

1-(5-bromopyridin-2-yl)-3-(2-phenoxyethyl)thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 351.0041 Da
Monoisotopic Mass: 3.1
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]+	352.01138	160.5
[M+Na]+	373.99332	169.7
[M-H]-	349.99682	168.0
[M+NH4]+	369.03792	175.9
[M+K]+	389.96726	156.0
[M+H-H2O]+	334.00136	158.0
[M+HCOO]-	396.00230	177.7
[M+CH3COO]-	410.01795	208.6
[M+Na-2H]-	371.97877	166.9
[M]+	351.00355	179.8
[M]-	351.00465	179.8

Literature stripe

literature stripe

Patent stripe

patents stripe