CID 3054547

Phosphorothioic acid, s-(2-((1-naphthylmethyl)amino)ethyl) ester, monosodium salt

Structural Information

Molecular Formula
C13H16NO3PS
SMILES
C1=CC=C2C(=C1)C=CC=C2CNCCSP(=O)(O)O
InChI
InChI=1S/C13H16NO3PS/c15-18(16,17)19-9-8-14-10-12-6-3-5-11-4-1-2-7-13(11)12/h1-7,14H,8-10H2,(H2,15,16,17)
InChIKey
QKYVYKDPQFKBHO-UHFFFAOYSA-N
Compound name
2-(naphthalen-1-ylmethylamino)ethylsulfanylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.05884 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.06612 163.5
[M+Na]+ 320.04806 169.3
[M-H]- 296.05156 163.6
[M+NH4]+ 315.09266 179.0
[M+K]+ 336.02200 164.5
[M+H-H2O]+ 280.05610 154.8
[M+HCOO]- 342.05704 184.0
[M+CH3COO]- 356.07269 198.3
[M+Na-2H]- 318.03351 166.4
[M]+ 297.05829 165.6
[M]- 297.05939 165.6
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.