CID 218177

Sodium hydrogen s-((n-cycloheptylmethylamidino)methyl) phosphorothioate hydrate (4:4:3)

Structural Information

Molecular Formula
C10H21N2O3PS
SMILES
C1CCCC(CC1)CN=C(CSP(=O)(O)O)N
InChI
InChI=1S/C10H21N2O3PS/c11-10(8-17-16(13,14)15)12-7-9-5-3-1-2-4-6-9/h9H,1-8H2,(H2,11,12)(H2,13,14,15)
InChIKey
SWFGXUXDYKXWKU-UHFFFAOYSA-N
Compound name
[2-amino-2-(cycloheptylmethylimino)ethyl]sulfanylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.10104 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.10832 159.9
[M+Na]+ 303.09026 158.8
[M-H]- 279.09376 159.8
[M+NH4]+ 298.13486 173.2
[M+K]+ 319.06420 162.0
[M+H-H2O]+ 263.09830 150.9
[M+HCOO]- 325.09924 177.2
[M+CH3COO]- 339.11489 198.7
[M+Na-2H]- 301.07571 157.2
[M]+ 280.10049 153.0
[M]- 280.10159 153.0
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.