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

47854
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.