CID 87845781

5-(3-aminopropylphosphanyloxy)-2-(hydroxymethyl)pyran-4-one

Structural Information

Molecular Formula
C9H14NO4P
SMILES
C1=C(OC=C(C1=O)OPCCCN)CO
InChI
InChI=1S/C9H14NO4P/c10-2-1-3-15-14-9-6-13-7(5-11)4-8(9)12/h4,6,11,15H,1-3,5,10H2
InChIKey
XBVUKAHAVXVVAD-UHFFFAOYSA-N
Compound name
5-(3-aminopropylphosphanyloxy)-2-(hydroxymethyl)pyran-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

537
References

4
Patents

231.06604 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.07332 152.1
[M+Na]+ 254.05526 159.4
[M-H]- 230.05876 153.5
[M+NH4]+ 249.09986 168.2
[M+K]+ 270.02920 158.5
[M+H-H2O]+ 214.06330 143.2
[M+HCOO]- 276.06424 180.6
[M+CH3COO]- 290.07989 189.9
[M+Na-2H]- 252.04071 154.4
[M]+ 231.06549 156.0
[M]- 231.06659 156.0
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