CID 14337

Cycloate

Structural Information

Molecular Formula

C₁₁H₂₁NOS

SMILES

CCN(C1CCCCC1)C(=O)SCC

InChI

InChI=1S/C11H21NOS/c1-3-12(11(13)14-4-2)10-8-6-5-7-9-10/h10H,3-9H2,1-2H3

InChIKey

DFCAFRGABIXSDS-UHFFFAOYSA-N

Compound name

S-ethyl N-cyclohexyl-N-ethylcarbamothioate

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 12
References: 22155
Patents: 215.13438 Da
Monoisotopic Mass: 4.1
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]+	216.14166	151.3
[M+Na]+	238.12360	154.2
[M-H]-	214.12710	154.9
[M+NH4]+	233.16820	170.5
[M+K]+	254.09754	153.2
[M+H-H2O]+	198.13164	144.6
[M+HCOO]-	260.13258	166.3
[M+CH3COO]-	274.14823	191.2
[M+Na-2H]-	236.10905	150.7
[M]+	215.13383	150.3
[M]-	215.13493	150.3

Literature stripe

literature stripe

Patent stripe

patents stripe