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

literature stripe

Patent stripe

patents stripe