CID 3059914

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

Structural Information

Molecular Formula
C15H16N4O2S
SMILES
COC1=CC(=C(C=C1)C2=NC3=NC=NC=C3N2)OCCSC
InChI
InChI=1S/C15H16N4O2S/c1-20-10-3-4-11(13(7-10)21-5-6-22-2)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
QSYDRXMCAAEVHG-UHFFFAOYSA-N
Compound name
8-[4-methoxy-2-(2-methylsulfanylethoxy)phenyl]-7H-purine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

316.0994 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.106676 170.8
[M+Na]+ 339.088618 182.2
[M-H]- 315.092124 173.0
[M+NH4]+ 334.133223 183.2
[M+K]+ 355.062558 176.0
[M+H-H2O]+ 299.096660 162.0
[M+HCOO]- 361.097601 185.7
[M+CH3COO]- 375.113251 181.7
[M+Na-2H]- 337.074066 174.0
[M]+ 316.09885142 177.7
[M]- 316.09994858 177.7
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