CID 388836

Nsc683999

Structural Information

Molecular Formula

C₁₀H₂₂N₂S₂

SMILES

C1CN(CCCN(C1)CCS)CCS

InChI

InChI=1S/C10H22N2S2/c13-9-7-11-3-1-4-12(8-10-14)6-2-5-11/h13-14H,1-10H2

InChIKey

WSOOQVLSFOUZDD-UHFFFAOYSA-N

Compound name

2-[5-(2-sulfanylethyl)-1,5-diazocan-1-yl]ethanethiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 234.12244 Da
Monoisotopic Mass: 1.4
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]+	235.12972	147.9
[M+Na]+	257.11166	152.2
[M-H]-	233.11516	148.2
[M+NH4]+	252.15626	155.4
[M+K]+	273.08560	151.7
[M+H-H2O]+	217.11970	144.0
[M+HCOO]-	279.12064	151.1
[M+CH3COO]-	293.13629	225.3
[M+Na-2H]-	255.09711	145.9
[M]+	234.12189	147.7
[M]-	234.12299	147.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.