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

literature stripe

Patent stripe

patents stripe