CID 88658

Wr 2822

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

45
Patents

228.06975 Da
Monoisotopic Mass

-4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.07703 149.4
[M+Na]+ 251.05897 153.4
[M-H]- 227.06247 144.6
[M+NH4]+ 246.10357 165.9
[M+K]+ 267.03291 150.5
[M+H-H2O]+ 211.06701 141.1
[M+HCOO]- 273.06795 170.6
[M+CH3COO]- 287.08360 187.7
[M+Na-2H]- 249.04442 149.2
[M]+ 228.06920 150.2
[M]- 228.07030 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