CID 3088800

Dilithium s-(4-pyrimidinylmethyl) phosphorothioate hydrate

Structural Information

Molecular Formula
C5H7N2O3PS
SMILES
C1=CN=CN=C1CSP(=O)(O)O
InChI
InChI=1S/C5H7N2O3PS/c8-11(9,10)12-3-5-1-2-6-4-7-5/h1-2,4H,3H2,(H2,8,9,10)
InChIKey
NLQGCRHMFATVKJ-UHFFFAOYSA-N
Compound name
pyrimidin-4-ylmethylsulfanylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

205.9915 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.99878 139.5
[M+Na]+ 228.98072 147.4
[M-H]- 204.98422 136.9
[M+NH4]+ 224.02532 155.2
[M+K]+ 244.95466 144.7
[M+H-H2O]+ 188.98876 130.7
[M+HCOO]- 250.98970 159.2
[M+CH3COO]- 265.00535 175.9
[M+Na-2H]- 226.96617 142.4
[M]+ 205.99095 141.1
[M]- 205.99205 141.1
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.