CID 178054

161527-66-8

Structural Information

Molecular Formula

C₁₀H₈ClN₃OS

SMILES

C1=CC(=CC(=C1)Cl)NC(=O)NC2=NC=CS2

InChI

InChI=1S/C10H8ClN3OS/c11-7-2-1-3-8(6-7)13-9(15)14-10-12-4-5-16-10/h1-6H,(H2,12,13,14,15)

InChIKey

YJCQYEFUYHEVTJ-UHFFFAOYSA-N

Compound name

1-(3-chlorophenyl)-3-(1,3-thiazol-2-yl)urea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 2
Patents: 253.00766 Da
Monoisotopic Mass: 2.5
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]+	254.014936	152.3
[M+Na]+	275.996878	161.0
[M-H]-	252.000384	158.4
[M+NH4]+	271.041483	170.6
[M+K]+	291.970818	155.8
[M+H-H2O]+	236.004920	145.6
[M+HCOO]-	298.005861	169.2
[M+CH3COO]-	312.021511	164.8
[M+Na-2H]-	273.982326	155.6
[M]+	253.00711142	154.5
[M]-	253.00820858	154.5

Literature stripe

literature stripe

Patent stripe

patents stripe