CID 128523

[1-hydroxy-1-phosphono-3-(3-pyridyl)propyl]phosphonic acid

Structural Information

Molecular Formula
C8H13NO7P2
SMILES
C1=CC(=CN=C1)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChI
InChI=1S/C8H13NO7P2/c10-8(17(11,12)13,18(14,15)16)4-3-7-2-1-5-9-6-7/h1-2,5-6,10H,3-4H2,(H2,11,12,13)(H2,14,15,16)
InChIKey
ILROXFQHACCDLA-UHFFFAOYSA-N
Compound name
(1-hydroxy-1-phosphono-3-pyridin-3-ylpropyl)phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

17
References

61
Patents

297.01672 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.02400 169.6
[M+Na]+ 320.00594 174.0
[M-H]- 296.00944 162.7
[M+NH4]+ 315.05054 180.1
[M+K]+ 335.97988 172.5
[M+H-H2O]+ 280.01398 159.5
[M+HCOO]- 342.01492 192.1
[M+CH3COO]- 356.03057 187.9
[M+Na-2H]- 317.99139 173.3
[M]+ 297.01617 168.9
[M]- 297.01727 168.9
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.