CID 405376

[1-hydroxy-1-phosphono-2-(4-pyridylsulfanyl)ethyl]phosphonic acid

Structural Information

Molecular Formula
C7H11NO7P2S
SMILES
C1=CN=CC=C1SCC(O)(P(=O)(O)O)P(=O)(O)O
InChI
InChI=1S/C7H11NO7P2S/c9-7(16(10,11)12,17(13,14)15)5-18-6-1-3-8-4-2-6/h1-4,9H,5H2,(H2,10,11,12)(H2,13,14,15)
InChIKey
WPUCYGNICODQKR-UHFFFAOYSA-N
Compound name
(1-hydroxy-1-phosphono-2-pyridin-4-ylsulfanylethyl)phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

7
Patents

314.97314 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.98042 166.5
[M+Na]+ 337.96236 170.5
[M-H]- 313.96586 159.5
[M+NH4]+ 333.00696 176.6
[M+K]+ 353.93630 168.2
[M+H-H2O]+ 297.97040 156.1
[M+HCOO]- 359.97134 185.3
[M+CH3COO]- 373.98699 188.6
[M+Na-2H]- 335.94781 169.0
[M]+ 314.97259 166.8
[M]- 314.97369 166.8
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.