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

6
Patents

316.0994 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.10668 170.8
[M+Na]+ 339.08862 182.2
[M-H]- 315.09212 173.0
[M+NH4]+ 334.13322 183.2
[M+K]+ 355.06256 176.0
[M+H-H2O]+ 299.09666 162.0
[M+HCOO]- 361.09760 185.7
[M+CH3COO]- 375.11325 181.7
[M+Na-2H]- 337.07407 174.0
[M]+ 316.09885 177.7
[M]- 316.09995 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