CID 426393

3,4,-dihydroxybutylphosphonate

Structural Information

Molecular Formula
C4H11O5P
SMILES
C(CP(=O)(O)O)C(CO)O
InChI
InChI=1S/C4H11O5P/c5-3-4(6)1-2-10(7,8)9/h4-6H,1-3H2,(H2,7,8,9)
InChIKey
ZUCRMPBYWBAFDW-UHFFFAOYSA-N
Compound name
3,4-dihydroxybutylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

24
Patents

170.03441 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.04169 138.2
[M+Na]+ 193.02363 144.2
[M-H]- 169.02713 131.9
[M+NH4]+ 188.06823 156.2
[M+K]+ 208.99757 143.2
[M+H-H2O]+ 153.03167 132.2
[M+HCOO]- 215.03261 160.3
[M+CH3COO]- 229.04826 168.3
[M+Na-2H]- 191.00908 140.1
[M]+ 170.03386 137.9
[M]- 170.03496 137.9
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