CID 3059913

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

Structural Information

Molecular Formula
C13H12N4OS
SMILES
COC1=C(C=CC(=C1)SC)C2=NC3=NC=NC=C3N2
InChI
InChI=1S/C13H12N4OS/c1-18-11-5-8(19-2)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
XHVSPLBWACNWCF-UHFFFAOYSA-N
Compound name
8-(2-methoxy-4-methylsulfanylphenyl)-7H-purine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

272.07318 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.08046 159.3
[M+Na]+ 295.06240 172.0
[M-H]- 271.06590 161.9
[M+NH4]+ 290.10700 173.7
[M+K]+ 311.03634 165.6
[M+H-H2O]+ 255.07044 151.0
[M+HCOO]- 317.07138 174.7
[M+CH3COO]- 331.08703 171.3
[M+Na-2H]- 293.04785 163.3
[M]+ 272.07263 164.2
[M]- 272.07373 164.2
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