CID 203858

Brn 0798119

Structural Information

Molecular Formula

C₁₂H₁₅N₃OS

SMILES

CCN(CC)C(=O)NC1=NC2=CC=CC=C2S1

InChI

InChI=1S/C12H15N3OS/c1-3-15(4-2)12(16)14-11-13-9-7-5-6-8-10(9)17-11/h5-8H,3-4H2,1-2H3,(H,13,14,16)

InChIKey

QUXUOKFFPQENCN-UHFFFAOYSA-N

Compound name

3-(1,3-benzothiazol-2-yl)-1,1-diethylurea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 249.09358 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]+	250.10086	154.9
[M+Na]+	272.08280	163.2
[M-H]-	248.08630	160.1
[M+NH4]+	267.12740	174.6
[M+K]+	288.05674	160.5
[M+H-H2O]+	232.09084	147.7
[M+HCOO]-	294.09178	176.0
[M+CH3COO]-	308.10743	198.8
[M+Na-2H]-	270.06825	158.7
[M]+	249.09303	159.9
[M]-	249.09413	159.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe