CID 3053340

Phosphorothioic acid, s-(1-amidinopentyl) ester, monosodium salt

Structural Information

Molecular Formula
C6H15N2O3PS
SMILES
CCCCC(C(=N)N)SP(=O)(O)O
InChI
InChI=1S/C6H15N2O3PS/c1-2-3-4-5(6(7)8)13-12(9,10)11/h5H,2-4H2,1H3,(H3,7,8)(H2,9,10,11)
InChIKey
HSHGCLCZEZYACU-UHFFFAOYSA-N
Compound name
(1-amino-1-iminohexan-2-yl)sulfanylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.05411 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.06139 149.6
[M+Na]+ 249.04333 153.4
[M-H]- 225.04683 145.0
[M+NH4]+ 244.08793 166.0
[M+K]+ 265.01727 151.0
[M+H-H2O]+ 209.05137 141.6
[M+HCOO]- 271.05231 168.9
[M+CH3COO]- 285.06796 188.4
[M+Na-2H]- 247.02878 147.2
[M]+ 226.05356 148.5
[M]- 226.05466 148.5
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.