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 179.5
[M+Na]+ 349.16852 180.5
[M-H]- 325.17202 174.0
[M+NH4]+ 344.21312 192.4
[M+K]+ 365.14246 176.4
[M+H-H2O]+ 309.17656 170.0
[M+HCOO]- 371.17750 199.1
[M+CH3COO]- 385.19315 209.4
[M+Na-2H]- 347.15397 177.3
[M]+ 326.17875 184.0
[M]- 326.17985 184.0
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.