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]+ 207.09842 144.1
[M+Na]+ 229.08036 148.5
[M-H]- 205.08386 142.8
[M+NH4]+ 224.12496 162.6
[M+K]+ 245.05430 144.0
[M+H-H2O]+ 189.08840 137.5
[M+HCOO]- 251.08934 155.8
[M+CH3COO]- 265.10499 190.1
[M+Na-2H]- 227.06581 142.9
[M]+ 206.09059 144.5
[M]- 206.09169 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.