CID 38434

2,2'-dithiobis(n-cyclooctylmethylacetamidine) dihydrochloride

Structural Information

Molecular Formula

C₂₂H₄₂N₄S₂

SMILES

C1CCCC(CCC1)CN=C(CSSCC(=NCC2CCCCCCC2)N)N

InChI

InChI=1S/C22H42N4S2/c23-21(25-15-19-11-7-3-1-4-8-12-19)17-27-28-18-22(24)26-16-20-13-9-5-2-6-10-14-20/h19-20H,1-18H2,(H2,23,25)(H2,24,26)

InChIKey

WFBBWEDUPSUHAX-UHFFFAOYSA-N

Compound name

2-[[2-amino-2-(cyclooctylmethylimino)ethyl]disulfanyl]-N'-(cyclooctylmethyl)ethanimidamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 426.2851 Da
Monoisotopic Mass: 5.9
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]+	427.292376	125.8
[M+Na]+	449.274318	126.7
[M-H]-	425.277824	126.3
[M+NH4]+	444.318923	126.5
[M+K]+	465.248258	127.0
[M+H-H2O]+	409.282360	125.0
[M+HCOO]-	471.283301	126.3
[M+CH3COO]-	485.298951	253.4
[M+Na-2H]-	447.259766	125.0
[M]+	426.28455142	125.7
[M]-	426.28564858	125.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.