CID 113306

Hexane-1,6-diyl dicarbamimidothioate

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

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe