CID 113306

58479-97-3

Structural Information

Molecular Formula

C₈H₁₈N₄S₂

SMILES

C(CCCSC(=N)N)CCSC(=N)N

InChI

InChI=1S/C8H18N4S2/c9-7(10)13-5-3-1-2-4-6-14-8(11)12/h1-6H2,(H3,9,10)(H3,11,12)

InChIKey

DYGQVQHELWCVGV-UHFFFAOYSA-N

Compound name

6-carbamimidoylsulfanylhexyl carbamimidothioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 234.09729 Da
Monoisotopic Mass: 1.5
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]+	235.10457	149.4
[M+Na]+	257.08651	151.9
[M-H]-	233.09001	147.0
[M+NH4]+	252.13111	165.3
[M+K]+	273.06045	146.5
[M+H-H2O]+	217.09455	141.6
[M+HCOO]-	279.09549	161.1
[M+CH3COO]-	293.11114	198.8
[M+Na-2H]-	255.07196	147.5
[M]+	234.09674	145.5
[M]-	234.09784	145.5

Literature stripe

literature stripe

Patent stripe

patents stripe