CID 5276536

[phosphono(2-pyridylsulfanyl)methyl]phosphonic acid

Structural Information

Molecular Formula
C6H9NO6P2S
SMILES
C1=CC=NC(=C1)SC(P(=O)(O)O)P(=O)(O)O
InChI
InChI=1S/C6H9NO6P2S/c8-14(9,10)6(15(11,12)13)16-5-3-1-2-4-7-5/h1-4,6H,(H2,8,9,10)(H2,11,12,13)
InChIKey
PTUUKJCOPULGGN-UHFFFAOYSA-N
Compound name
[phosphono(pyridin-2-ylsulfanyl)methyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

29
Patents

284.9626 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.96988 156.7
[M+Na]+ 307.95182 161.7
[M-H]- 283.95532 151.4
[M+NH4]+ 302.99642 168.9
[M+K]+ 323.92576 159.6
[M+H-H2O]+ 267.95986 146.2
[M+HCOO]- 329.96080 177.9
[M+CH3COO]- 343.97645 185.7
[M+Na-2H]- 305.93727 157.0
[M]+ 284.96205 157.4
[M]- 284.96315 157.4
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