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]+ 206.998776 139.5
[M+Na]+ 228.980718 147.4
[M-H]- 204.984224 136.9
[M+NH4]+ 224.025323 155.2
[M+K]+ 244.954658 144.7
[M+H-H2O]+ 188.988760 130.7
[M+HCOO]- 250.989701 159.2
[M+CH3COO]- 265.005351 175.9
[M+Na-2H]- 226.966166 142.4
[M]+ 205.99095142 141.1
[M]- 205.99204858 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.