CID 3002123

Chembl117524

Structural Information

Molecular Formula

C₁₁H₁₂BrN₅S

SMILES

C1=CC(=NC=C1Br)NC(=S)NCCC2=CN=CN2

InChI

InChI=1S/C11H12BrN5S/c12-8-1-2-10(15-5-8)17-11(18)14-4-3-9-6-13-7-16-9/h1-2,5-7H,3-4H2,(H,13,16)(H2,14,15,17,18)

InChIKey

FRQSUVUISAXHFH-UHFFFAOYSA-N

Compound name

1-(5-bromopyridin-2-yl)-3-[2-(1H-imidazol-5-yl)ethyl]thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 10
Patents: 324.9997 Da
Monoisotopic Mass: 1.6
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]+	326.00698	152.9
[M+Na]+	347.98892	163.7
[M-H]-	323.99242	157.6
[M+NH4]+	343.03352	168.4
[M+K]+	363.96286	149.5
[M+H-H2O]+	307.99696	150.7
[M+HCOO]-	369.99790	168.3
[M+CH3COO]-	384.01355	165.5
[M+Na-2H]-	345.97437	158.2
[M]+	324.99915	170.2
[M]-	325.00025	170.2

Literature stripe

literature stripe

Patent stripe

patents stripe