CID 200826

Guanidine, (2-(hexahydro-1,4-thiazepin-4-yl)ethyl)-, s-oxide, sulfate

Structural Information

Molecular Formula
C8H18N4OS
SMILES
C1CN(CCS(=O)C1)CCN=C(N)N
InChI
InChI=1S/C8H18N4OS/c9-8(10)11-2-4-12-3-1-6-14(13)7-5-12/h1-7H2,(H4,9,10,11)
InChIKey
ARXVQMDKNQBOJC-UHFFFAOYSA-N
Compound name
2-[2-(1-oxo-1,4-thiazepan-4-yl)ethyl]guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

218.12013 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.12741 146.6
[M+Na]+ 241.10935 148.1
[M-H]- 217.11285 149.2
[M+NH4]+ 236.15395 161.7
[M+K]+ 257.08329 151.4
[M+H-H2O]+ 201.11739 137.8
[M+HCOO]- 263.11833 162.2
[M+CH3COO]- 277.13398 194.8
[M+Na-2H]- 239.09480 146.5
[M]+ 218.11958 138.5
[M]- 218.12068 138.5
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.