CID 175650

N'-(3-tert-butyl-5-isothiazolyl)-n-ethyl-n-methylurea

Structural Information

Molecular Formula

C₁₁H₁₉N₃OS

SMILES

CCN(C)C(=O)NC1=CC(=NS1)C(C)(C)C

InChI

InChI=1S/C11H19N3OS/c1-6-14(5)10(15)12-9-7-8(13-16-9)11(2,3)4/h7H,6H2,1-5H3,(H,12,15)

InChIKey

AHUBPDOUQGPZGX-UHFFFAOYSA-N

Compound name

3-(3-tert-butyl-1,2-thiazol-5-yl)-1-ethyl-1-methylurea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 241.12488 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]+	242.132156	157.9
[M+Na]+	264.114098	164.5
[M-H]-	240.117604	162.0
[M+NH4]+	259.158703	177.0
[M+K]+	280.088038	163.4
[M+H-H2O]+	224.122140	151.0
[M+HCOO]-	286.123081	176.2
[M+CH3COO]-	300.138731	198.4
[M+Na-2H]-	262.099546	158.6
[M]+	241.12433142	161.5
[M]-	241.12542858	161.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe