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 174.8
[M-H]- 287.06080 165.3
[M+NH4]+ 306.10190 176.0
[M+K]+ 327.03124 169.0
[M+H-H2O]+ 271.06534 154.4
[M+HCOO]- 333.06628 177.2
[M+CH3COO]- 347.08193 174.2
[M+Na-2H]- 309.04275 165.7
[M]+ 288.06753 167.6
[M]- 288.06863 167.6
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