CID 87668466

Ec 691-061-8

Structural Information

Molecular Formula

C₁₀H₁₉NO₂S₂

SMILES

CCCCOC(=O)NC(=S)SCCCC

InChI

InChI=1S/C10H19NO2S2/c1-3-5-7-13-9(12)11-10(14)15-8-6-4-2/h3-8H2,1-2H3,(H,11,12,14)

InChIKey

IMEBVVBPRQAYFY-UHFFFAOYSA-N

Compound name

butyl N-butylsulfanylcarbothioylcarbamate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 5
Patents: 249.08572 Da
Monoisotopic Mass: 3.8
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]+	250.092996	156.8
[M+Na]+	272.074938	161.2
[M-H]-	248.078444	156.0
[M+NH4]+	267.119543	174.2
[M+K]+	288.048878	157.5
[M+H-H2O]+	232.082980	150.3
[M+HCOO]-	294.083921	167.4
[M+CH3COO]-	308.099571	193.6
[M+Na-2H]-	270.060386	154.4
[M]+	249.08517142	161.1
[M]-	249.08626858	161.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe