CID 3109656

303228-44-6

Structural Information

Molecular Formula
C17H19ClN4O5S
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)SCCO)CC(COC3=CC=C(C=C3)Cl)O
InChI
InChI=1S/C17H19ClN4O5S/c1-21-14-13(15(25)20-16(21)26)22(17(19-14)28-7-6-23)8-11(24)9-27-12-4-2-10(18)3-5-12/h2-5,11,23-24H,6-9H2,1H3,(H,20,25,26)
InChIKey
FWQMDOSXYJXLOZ-UHFFFAOYSA-N
Compound name
7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylsulfanyl)-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.07648 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.08376 192.3
[M+Na]+ 449.06570 203.6
[M-H]- 425.06920 192.7
[M+NH4]+ 444.11030 199.8
[M+K]+ 465.03964 196.1
[M+H-H2O]+ 409.07374 184.9
[M+HCOO]- 471.07468 198.6
[M+CH3COO]- 485.09033 216.7
[M+Na-2H]- 447.05115 191.3
[M]+ 426.07593 201.6
[M]- 426.07703 201.6
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

No patent data available for this compound.