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]+ 281.09880 162.8
[M+Na]+ 303.08074 162.0
[M-H]- 279.08424 164.3
[M+NH4]+ 298.12534 175.9
[M+K]+ 319.05468 163.9
[M+H-H2O]+ 263.08878 155.5
[M+HCOO]- 325.08972 170.5
[M+CH3COO]- 339.10537 198.2
[M+Na-2H]- 301.06619 161.5
[M]+ 280.09097 156.3
[M]- 280.09207 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.