CID 3059918

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

Structural Information

Molecular Formula
C13H12N4O2S
SMILES
COC1=C(C=CC(=C1)S(=O)C)C2=NC3=NC=NC=C3N2
InChI
InChI=1S/C13H12N4O2S/c1-19-11-5-8(20(2)18)3-4-9(11)12-16-10-6-14-7-15-13(10)17-12/h3-7H,1-2H3,(H,14,15,16,17)
InChIKey
VCYCFRKSFAXXOL-UHFFFAOYSA-N
Compound name
8-(2-methoxy-4-methylsulfinylphenyl)-7H-purine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

14
Patents

288.06808 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.07536 162.5
[M+Na]+ 311.05730 177.4
[M+NH4]+ 306.10190 169.4
[M+K]+ 327.03124 171.1
[M-H]- 287.06080 164.2
[M+Na-2H]- 309.04275 169.5
[M]+ 288.06753 165.5
[M]- 288.06863 165.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe