CID 491433

Chembl28843

Structural Information

Molecular Formula
C14H14N4OS
SMILES
C1COCCC1N2C=NC3=C(N=CN=C32)C4=CC=CS4
InChI
InChI=1S/C14H14N4OS/c1-2-11(20-7-1)12-13-14(16-8-15-12)18(9-17-13)10-3-5-19-6-4-10/h1-2,7-10H,3-6H2
InChIKey
GXWIZMLANXITCY-UHFFFAOYSA-N
Compound name
9-(oxan-4-yl)-6-thiophen-2-ylpurine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

286.08884 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.09612 161.0
[M+Na]+ 309.07806 171.6
[M-H]- 285.08156 168.1
[M+NH4]+ 304.12266 175.3
[M+K]+ 325.05200 167.9
[M+H-H2O]+ 269.08610 152.5
[M+HCOO]- 331.08704 175.2
[M+CH3COO]- 345.10269 172.9
[M+Na-2H]- 307.06351 161.9
[M]+ 286.08829 162.7
[M]- 286.08939 162.7
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

No patent data available for this compound.