CID 3003027

Chembl345289

Structural Information

Molecular Formula

C₁₀H₁₁N₃S₃

SMILES

C1=CSC(=C1)CCNC(=S)NC2=NC=CS2

InChI

InChI=1S/C10H11N3S3/c14-9(13-10-12-5-7-16-10)11-4-3-8-2-1-6-15-8/h1-2,5-7H,3-4H2,(H2,11,12,13,14)

InChIKey

XVFVIQYNYRBJSF-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 8
Patents: 269.0115 Da
Monoisotopic Mass: 2.6
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]+	270.01878	155.6
[M+Na]+	292.00072	165.5
[M-H]-	268.00422	161.2
[M+NH4]+	287.04532	174.6
[M+K]+	307.97466	158.8
[M+H-H2O]+	252.00876	149.5
[M+HCOO]-	314.00970	167.5
[M+CH3COO]-	328.02535	167.3
[M+Na-2H]-	289.98617	155.6
[M]+	269.01095	157.3
[M]-	269.01205	157.3

Literature stripe

literature stripe

Patent stripe

patents stripe