CID 3003033

Chembl358280

Structural Information

Molecular Formula

C₁₀H₁₃N₅S₂

SMILES

C1=CN(C=N1)CCCNC(=S)NC2=NC=CS2

InChI

InChI=1S/C10H13N5S2/c16-9(14-10-13-4-7-17-10)12-2-1-5-15-6-3-11-8-15/h3-4,6-8H,1-2,5H2,(H2,12,13,14,16)

InChIKey

ZNGWLXUWKOFBOA-UHFFFAOYSA-N

Compound name

1-(3-imidazol-1-ylpropyl)-3-(1,3-thiazol-2-yl)thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 18
Patents: 267.06125 Da
Monoisotopic Mass: 1.0
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]+	268.06853	154.4
[M+Na]+	290.05047	164.0
[M-H]-	266.05397	158.4
[M+NH4]+	285.09507	171.2
[M+K]+	306.02441	159.1
[M+H-H2O]+	250.05851	146.7
[M+HCOO]-	312.05945	170.2
[M+CH3COO]-	326.07510	166.2
[M+Na-2H]-	288.03592	155.3
[M]+	267.06070	157.5
[M]-	267.06180	157.5

Literature stripe

literature stripe

Patent stripe

patents stripe