CID 3001930

Chembl114652

Structural Information

Molecular Formula

C₁₂H₁₇BrN₄OS

SMILES

C1COCCN1CCNC(=S)NC2=NC=C(C=C2)Br

InChI

InChI=1S/C12H17BrN4OS/c13-10-1-2-11(15-9-10)16-12(19)14-3-4-17-5-7-18-8-6-17/h1-2,9H,3-8H2,(H2,14,15,16,19)

InChIKey

RDIVLNHYWPZVCL-UHFFFAOYSA-N

Compound name

1-(5-bromopyridin-2-yl)-3-(2-morpholin-4-ylethyl)thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1
Patents: 344.03064 Da
Monoisotopic Mass: 1.1
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]+	345.03792	160.3
[M+Na]+	367.01986	167.7
[M-H]-	343.02336	166.3
[M+NH4]+	362.06446	173.4
[M+K]+	382.99380	155.7
[M+H-H2O]+	327.02790	157.5
[M+HCOO]-	389.02884	172.2
[M+CH3COO]-	403.04449	206.7
[M+Na-2H]-	365.00531	165.5
[M]+	344.03009	176.1
[M]-	344.03119	176.1

Literature stripe

literature stripe

Patent stripe

patents stripe