CID 3003035

Chembl151850

Structural Information

Molecular Formula

C₁₁H₁₈N₄S₂

SMILES

C1CCN(CC1)CCNC(=S)NC2=NC=CS2

InChI

InChI=1S/C11H18N4S2/c16-10(14-11-13-5-9-17-11)12-4-8-15-6-2-1-3-7-15/h5,9H,1-4,6-8H2,(H2,12,13,14,16)

InChIKey

PUYUIQVADUIHON-UHFFFAOYSA-N

Compound name

1-(2-piperidin-1-ylethyl)-3-(1,3-thiazol-2-yl)thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 14
Patents: 270.0973 Da
Monoisotopic Mass: 1.8
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]+	271.10458	156.7
[M+Na]+	293.08652	161.2
[M-H]-	269.09002	159.4
[M+NH4]+	288.13112	172.1
[M+K]+	309.06046	156.2
[M+H-H2O]+	253.09456	148.8
[M+HCOO]-	315.09550	166.7
[M+CH3COO]-	329.11115	166.1
[M+Na-2H]-	291.07197	156.4
[M]+	270.09675	153.0
[M]-	270.09785	153.0

Literature stripe

literature stripe

Patent stripe

patents stripe