CID 3059915

8-(4-methoxy-2-(2-(methylsulfinyl)ethoxy)phenyl)-1h-purine

Structural Information

Molecular Formula
C15H16N4O3S
SMILES
COC1=CC(=C(C=C1)C2=NC3=NC=NC=C3N2)OCCS(=O)C
InChI
InChI=1S/C15H16N4O3S/c1-21-10-3-4-11(13(7-10)22-5-6-23(2)20)14-18-12-8-16-9-17-15(12)19-14/h3-4,7-9H,5-6H2,1-2H3,(H,16,17,18,19)
InChIKey
XAOQTHAWOFRJKI-UHFFFAOYSA-N
Compound name
8-[4-methoxy-2-(2-methylsulfinylethoxy)phenyl]-7H-purine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

332.0943 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.10158 173.9
[M+Na]+ 355.08352 184.8
[M-H]- 331.08702 176.2
[M+NH4]+ 350.12812 185.3
[M+K]+ 371.05746 179.3
[M+H-H2O]+ 315.09156 165.1
[M+HCOO]- 377.09250 188.1
[M+CH3COO]- 391.10815 184.4
[M+Na-2H]- 353.06897 176.3
[M]+ 332.09375 180.9
[M]- 332.09485 180.9
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