CID 3001802

Chembl70508

Structural Information

Molecular Formula

C₁₂H₁₈BrN₅S

SMILES

C1CN(CCN1)CCNC(=S)NC2=NC=C(C=C2)Br

InChI

InChI=1S/C12H18BrN5S/c13-10-1-2-11(16-9-10)17-12(19)15-5-8-18-6-3-14-4-7-18/h1-2,9,14H,3-8H2,(H2,15,16,17,19)

InChIKey

DUFCTLAQMYFYBY-UHFFFAOYSA-N

Compound name

1-(5-bromopyridin-2-yl)-3-(2-piperazin-1-ylethyl)thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 1
Patents: 343.04663 Da
Monoisotopic Mass: 0.9
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]+	344.05391	157.7
[M+Na]+	366.03585	164.8
[M-H]-	342.03935	160.6
[M+NH4]+	361.08045	170.2
[M+K]+	382.00979	150.4
[M+H-H2O]+	326.04389	155.0
[M+HCOO]-	388.04483	167.7
[M+CH3COO]-	402.06048	205.0
[M+Na-2H]-	364.02130	162.4
[M]+	343.04608	170.5
[M]-	343.04718	170.5

Literature stripe

literature stripe

Patent stripe

patents stripe