CID 56843596

S-2-pyridylmethyl disodium phosphorothioate 1-oxide

Structural Information

Molecular Formula
C6H8NO4PS
SMILES
C1=CC=[N+](C(=C1)CSP(=O)(O)O)[O-]
InChI
InChI=1S/C6H8NO4PS/c8-7-4-2-1-3-6(7)5-13-12(9,10)11/h1-4H,5H2,(H2,9,10,11)
InChIKey
PSRWGONOFOPRTA-UHFFFAOYSA-N
Compound name
(1-oxidopyridin-1-ium-2-yl)methylsulfanylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

220.99117 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.99845 140.6
[M+Na]+ 243.98039 148.1
[M-H]- 219.98389 138.6
[M+NH4]+ 239.02499 156.3
[M+K]+ 259.95433 140.2
[M+H-H2O]+ 203.98843 137.5
[M+HCOO]- 265.98937 160.7
[M+CH3COO]- 280.00502 168.8
[M+Na-2H]- 241.96584 145.6
[M]+ 220.99062 139.8
[M]- 220.99172 139.8
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.