CID 3056809

S-(n-hexylthiomethyl)isothiuronium hydrochloride

Structural Information

Molecular Formula
C8H18N2S2
SMILES
CCCCCCSCSC(=N)N
InChI
InChI=1S/C8H18N2S2/c1-2-3-4-5-6-11-7-12-8(9)10/h2-7H2,1H3,(H3,9,10)
InChIKey
AJYRTETWRPWLKR-UHFFFAOYSA-N
Compound name
hexylsulfanylmethyl carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

206.09114 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.098416 144.1
[M+Na]+ 229.080358 148.5
[M-H]- 205.083864 142.8
[M+NH4]+ 224.124963 162.6
[M+K]+ 245.054298 144.0
[M+H-H2O]+ 189.088400 137.5
[M+HCOO]- 251.089341 155.8
[M+CH3COO]- 265.104991 190.1
[M+Na-2H]- 227.065806 142.9
[M]+ 206.09059142 144.5
[M]- 206.09168858 144.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.