CID 590455

3052-61-7

Structural Information

Molecular Formula

C₁₂H₁₇NS₂

SMILES

CCN(CC)C(=S)SCC1=CC=CC=C1

InChI

InChI=1S/C12H17NS2/c1-3-13(4-2)12(14)15-10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3

InChIKey

SNBMGLUIIGFNFE-UHFFFAOYSA-N

Compound name

benzyl N,N-diethylcarbamodithioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 970
Patents: 239.08025 Da
Monoisotopic Mass: 3.5
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]+	240.08753	152.1
[M+Na]+	262.06947	157.9
[M-H]-	238.07297	156.3
[M+NH4]+	257.11407	170.7
[M+K]+	278.04341	153.8
[M+H-H2O]+	222.07751	145.1
[M+HCOO]-	284.07845	164.9
[M+CH3COO]-	298.09410	195.8
[M+Na-2H]-	260.05492	151.9
[M]+	239.07970	154.9
[M]-	239.08080	154.9

Literature stripe

literature stripe

Patent stripe

patents stripe