CID 514794

6-(2,4-dimethoxyphenyl)sulfanyl-9h-purine

Structural Information

Molecular Formula
C13H12N4O2S
SMILES
COC1=CC(=C(C=C1)SC2=NC=NC3=C2NC=N3)OC
InChI
InChI=1S/C13H12N4O2S/c1-18-8-3-4-10(9(5-8)19-2)20-13-11-12(15-6-14-11)16-7-17-13/h3-7H,1-2H3,(H,14,15,16,17)
InChIKey
XFGXCRPLRREHDP-UHFFFAOYSA-N
Compound name
6-(2,4-dimethoxyphenyl)sulfanyl-7H-purine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

288.06808 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.07536 162.3
[M+Na]+ 311.05730 174.7
[M-H]- 287.06080 164.9
[M+NH4]+ 306.10190 175.9
[M+K]+ 327.03124 168.9
[M+H-H2O]+ 271.06534 153.9
[M+HCOO]- 333.06628 177.9
[M+CH3COO]- 347.08193 174.1
[M+Na-2H]- 309.04275 166.5
[M]+ 288.06753 168.6
[M]- 288.06863 168.6
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

No patent data available for this compound.