CID 491434

Chembl27624

Structural Information

Molecular Formula
C14H13ClN4OS
SMILES
C1COCCC1N2C=NC3=C(N=C(N=C32)Cl)C4=CC=CS4
InChI
InChI=1S/C14H13ClN4OS/c15-14-17-11(10-2-1-7-21-10)12-13(18-14)19(8-16-12)9-3-5-20-6-4-9/h1-2,7-9H,3-6H2
InChIKey
AUIUVGFIBKGCRT-UHFFFAOYSA-N
Compound name
2-chloro-9-(oxan-4-yl)-6-thiophen-2-ylpurine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

320.04987 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.05715 169.5
[M+Na]+ 343.03909 181.4
[M-H]- 319.04259 176.6
[M+NH4]+ 338.08369 183.5
[M+K]+ 359.01303 176.5
[M+H-H2O]+ 303.04713 161.1
[M+HCOO]- 365.04807 178.7
[M+CH3COO]- 379.06372 181.0
[M+Na-2H]- 341.02454 169.0
[M]+ 320.04932 173.4
[M]- 320.05042 173.4
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.