CID 678653

N,n'-dibenzyldithiooxamide

Structural Information

Molecular Formula

C₁₆H₁₆N₂S₂

SMILES

C1=CC=C(C=C1)CNC(=S)C(=S)NCC2=CC=CC=C2

InChI

InChI=1S/C16H16N2S2/c19-15(17-11-13-7-3-1-4-8-13)16(20)18-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,17,19)(H,18,20)

InChIKey

KNRMURHAZMNRGD-UHFFFAOYSA-N

Compound name

N,N'-dibenzylethanedithioamide

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 6
References: 98
Patents: 300.0755 Da
Monoisotopic Mass: 3.4
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]+	301.08278	166.1
[M+Na]+	323.06472	170.9
[M-H]-	299.06822	171.4
[M+NH4]+	318.10932	180.8
[M+K]+	339.03866	163.4
[M+H-H2O]+	283.07276	158.2
[M+HCOO]-	345.07370	179.1
[M+CH3COO]-	359.08935	204.0
[M+Na-2H]-	321.05017	167.5
[M]+	300.07495	164.6
[M]-	300.07605	164.6

Literature stripe

literature stripe

Patent stripe

patents stripe