CID 113814

S-2-(3-amino-2-hydroxypropylamino)ethyl dihydrogen phosphorothioate sesquihydrate

Structural Information

Molecular Formula
C5H15N2O4PS
SMILES
C(CSP(=O)(O)O)NCC(CN)O
InChI
InChI=1S/C5H15N2O4PS/c6-3-5(8)4-7-1-2-13-12(9,10)11/h5,7-8H,1-4,6H2,(H2,9,10,11)
InChIKey
UYINPRWHEYXRFU-UHFFFAOYSA-N
Compound name
2-[(3-amino-2-hydroxypropyl)amino]ethylsulfanylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

230.04901 Da
Monoisotopic Mass

-5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.05629 148.2
[M+Na]+ 253.03823 151.7
[M-H]- 229.04173 142.1
[M+NH4]+ 248.08283 163.6
[M+K]+ 269.01217 149.2
[M+H-H2O]+ 213.04627 140.1
[M+HCOO]- 275.04721 167.4
[M+CH3COO]- 289.06286 185.4
[M+Na-2H]- 251.02368 147.2
[M]+ 230.04846 147.5
[M]- 230.04956 147.5
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.