CID 6451400

S-ethyl dibutylthiocarbamate

Structural Information

Molecular Formula

C₁₁H₂₃NOS

SMILES

CCCCN(CCCC)C(=O)SCC

InChI

InChI=1S/C11H23NOS/c1-4-7-9-12(10-8-5-2)11(13)14-6-3/h4-10H2,1-3H3

InChIKey

BILVQGMFLHICLL-UHFFFAOYSA-N

Compound name

S-ethyl N,N-dibutylcarbamothioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 43
Patents: 217.15004 Da
Monoisotopic Mass: 3.9
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]+	218.15732	154.1
[M+Na]+	240.13926	158.6
[M-H]-	216.14276	155.2
[M+NH4]+	235.18386	173.8
[M+K]+	256.11320	157.6
[M+H-H2O]+	200.14730	147.8
[M+HCOO]-	262.14824	171.6
[M+CH3COO]-	276.16389	195.0
[M+Na-2H]-	238.12471	153.5
[M]+	217.14949	159.7
[M]-	217.15059	159.7

Literature stripe

literature stripe

Patent stripe

patents stripe