CID 3006624

Hpmpmp

Structural Information

Molecular Formula
C9H13N4O5PS
SMILES
C1=NC(=S)C2=C(N1)N(C=N2)CC(CO)OCP(=O)(O)O
InChI
InChI=1S/C9H13N4O5PS/c14-2-6(18-5-19(15,16)17)1-13-4-12-7-8(13)10-3-11-9(7)20/h3-4,6,14H,1-2,5H2,(H,10,11,20)(H2,15,16,17)
InChIKey
WOBRIIQDILLRSM-UHFFFAOYSA-N
Compound name
[1-hydroxy-3-(6-sulfanylidene-3H-purin-9-yl)propan-2-yl]oxymethylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

320.03442 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.04170 166.4
[M+Na]+ 343.02364 174.5
[M-H]- 319.02714 160.3
[M+NH4]+ 338.06824 176.3
[M+K]+ 358.99758 170.5
[M+H-H2O]+ 303.03168 157.5
[M+HCOO]- 365.03262 180.7
[M+CH3COO]- 379.04827 193.4
[M+Na-2H]- 341.00909 166.7
[M]+ 320.03387 169.6
[M]- 320.03497 169.6
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

patents stripe