CID 3117

Disulfiram

Structural Information

Molecular Formula

C₁₀H₂₀N₂S₄

SMILES

CCN(CC)C(=S)SSC(=S)N(CC)CC

InChI

InChI=1S/C10H20N2S4/c1-5-11(6-2)9(13)15-16-10(14)12(7-3)8-4/h5-8H2,1-4H3

InChIKey

AUZONCFQVSMFAP-UHFFFAOYSA-N

Compound name

diethylcarbamothioylsulfanyl N,N-diethylcarbamodithioate

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 4096
References: 57473
Patents: 296.05093 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]+	297.05821	165.4
[M+Na]+	319.04015	168.2
[M-H]-	295.04365	164.7
[M+NH4]+	314.08475	180.1
[M+K]+	335.01409	161.0
[M+H-H2O]+	279.04819	157.0
[M+HCOO]-	341.04913	163.3
[M+CH3COO]-	355.06478	211.2
[M+Na-2H]-	317.02560	161.5
[M]+	296.05038	164.8
[M]-	296.05148	164.8

Literature stripe

literature stripe

Patent stripe

patents stripe