CID 3002300

Chembl144604

Structural Information

Molecular Formula

C₁₄H₁₄BrN₃OS

SMILES

C1=CC(=CC=C1CCNC(=S)NC2=NC=C(C=C2)Br)O

InChI

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

InChIKey

UAUYJJLEWDLTLK-UHFFFAOYSA-N

Compound name

1-(5-bromopyridin-2-yl)-3-[2-(4-hydroxyphenyl)ethyl]thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 16
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	161.0
[M+Na]+	373.99332	170.5
[M-H]-	349.99682	167.4
[M+NH4]+	369.03792	175.9
[M+K]+	389.96726	155.9
[M+H-H2O]+	334.00136	158.7
[M+HCOO]-	396.00230	176.6
[M+CH3COO]-	410.01795	207.5
[M+Na-2H]-	371.97877	166.2
[M]+	351.00355	178.8
[M]-	351.00465	178.8

Literature stripe

literature stripe

Patent stripe

patents stripe