CID 2141

Amifostine

Structural Information

Molecular Formula
C5H15N2O3PS
SMILES
C(CN)CNCCSP(=O)(O)O
InChI
InChI=1S/C5H15N2O3PS/c6-2-1-3-7-4-5-12-11(8,9)10/h7H,1-6H2,(H2,8,9,10)
InChIKey
JKOQGQFVAUAYPM-UHFFFAOYSA-N
Compound name
2-(3-aminopropylamino)ethylsulfanylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

1928
References

50772
Patents

214.05411 Da
Monoisotopic Mass

-4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.06139 145.0
[M+Na]+ 237.04333 149.5
[M-H]- 213.04683 140.4
[M+NH4]+ 232.08793 162.1
[M+K]+ 253.01727 146.8
[M+H-H2O]+ 197.05137 136.9
[M+HCOO]- 259.05231 166.5
[M+CH3COO]- 273.06796 184.7
[M+Na-2H]- 235.02878 145.3
[M]+ 214.05356 145.5
[M]- 214.05466 145.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe