CID 491436

Chembl27623

Structural Information

Molecular Formula
C14H13ClN4O2
SMILES
C1COCCC1N2C=NC3=C(N=C(N=C32)Cl)C4=CC=CO4
InChI
InChI=1S/C14H13ClN4O2/c15-14-17-11(10-2-1-5-21-10)12-13(18-14)19(8-16-12)9-3-6-20-7-4-9/h1-2,5,8-9H,3-4,6-7H2
InChIKey
SKJNVUTXLMJAMJ-UHFFFAOYSA-N
Compound name
2-chloro-6-(furan-2-yl)-9-(oxan-4-yl)purine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

304.0727 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.07998 166.8
[M+Na]+ 327.06192 177.3
[M-H]- 303.06542 173.6
[M+NH4]+ 322.10652 178.6
[M+K]+ 343.03586 173.8
[M+H-H2O]+ 287.06996 156.7
[M+HCOO]- 349.07090 179.0
[M+CH3COO]- 363.08655 178.1
[M+Na-2H]- 325.04737 169.0
[M]+ 304.07215 169.8
[M]- 304.07325 169.8
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.