CID 88658

20709-37-9

Structural Information

Molecular Formula
C6H17N2O3PS
SMILES
C(CCNCCSP(=O)(O)O)CN
InChI
InChI=1S/C6H17N2O3PS/c7-3-1-2-4-8-5-6-13-12(9,10)11/h8H,1-7H2,(H2,9,10,11)
InChIKey
ZFRBZRBCVWXTHC-UHFFFAOYSA-N
Compound name
2-(4-aminobutylamino)ethylsulfanylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

44
Patents

228.06975 Da
Monoisotopic Mass

-4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.077026 149.4
[M+Na]+ 251.058968 153.4
[M-H]- 227.062474 144.6
[M+NH4]+ 246.103573 165.9
[M+K]+ 267.032908 150.5
[M+H-H2O]+ 211.067010 141.1
[M+HCOO]- 273.067951 170.6
[M+CH3COO]- 287.083601 187.7
[M+Na-2H]- 249.044416 149.2
[M]+ 228.06920142 150.2
[M]- 228.07029858 150.2
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