CID 116073

Phosphorothioic acid, s-(2-((3-octylaminopropyl)amino)ethyl) ester, sesquihydrate

Structural Information

Molecular Formula
C13H31N2O3PS
SMILES
CCCCCCCCNCCCNCCSP(=O)(O)O
InChI
InChI=1S/C13H31N2O3PS/c1-2-3-4-5-6-7-9-14-10-8-11-15-12-13-20-19(16,17)18/h14-15H,2-13H2,1H3,(H2,16,17,18)
InChIKey
GBQRVJCTMXWORA-UHFFFAOYSA-N
Compound name
2-[3-(octylamino)propylamino]ethylsulfanylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.1793 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.18658 178.9
[M+Na]+ 349.16852 182.0
[M+NH4]+ 344.21312 182.7
[M+K]+ 365.14246 175.9
[M-H]- 325.17202 175.7
[M+Na-2H]- 347.15397 177.2
[M]+ 326.17875 178.2
[M]- 326.17985 178.2
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.