CID 218154

S-((n-cycloheptylmethylamidino)methyl) hydrogen thiosulfate

Structural Information

Molecular Formula
C10H20N2O3S2
SMILES
C1CCCC(CC1)CN=C(CSS(=O)(=O)O)N
InChI
InChI=1S/C10H20N2O3S2/c11-10(8-16-17(13,14)15)12-7-9-5-3-1-2-4-6-9/h9H,1-8H2,(H2,11,12)(H,13,14,15)
InChIKey
SCKFQSRDBBHBAR-UHFFFAOYSA-N
Compound name
[(1-amino-2-sulfosulfanylethylidene)amino]methylcycloheptane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.09152 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.098796 162.8
[M+Na]+ 303.080738 162.0
[M-H]- 279.084244 164.3
[M+NH4]+ 298.125343 175.9
[M+K]+ 319.054678 163.9
[M+H-H2O]+ 263.088780 155.5
[M+HCOO]- 325.089721 170.5
[M+CH3COO]- 339.105371 198.2
[M+Na-2H]- 301.066186 161.5
[M]+ 280.09097142 156.3
[M]- 280.09206858 156.3
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.