CID 406400

105462-25-7

Structural Information

Molecular Formula
C7H11NO7P2
SMILES
C1=CN=CC=C1CC(O)(P(=O)(O)O)P(=O)(O)O
InChI
InChI=1S/C7H11NO7P2/c9-7(16(10,11)12,17(13,14)15)5-6-1-3-8-4-2-6/h1-4,9H,5H2,(H2,10,11,12)(H2,13,14,15)
InChIKey
ZWHKKFUMEGWCKH-UHFFFAOYSA-N
Compound name
(1-hydroxy-1-phosphono-2-pyridin-4-ylethyl)phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

34
Patents

283.00107 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.008346 164.9
[M+Na]+ 305.990288 169.8
[M-H]- 281.993794 158.2
[M+NH4]+ 301.034893 176.0
[M+K]+ 321.964228 168.5
[M+H-H2O]+ 265.998330 155.1
[M+HCOO]- 327.999271 187.8
[M+CH3COO]- 342.014921 184.9
[M+Na-2H]- 303.975736 169.1
[M]+ 283.00052142 163.9
[M]- 283.00161858 163.9
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