CID 853677

6-benzyloxypurine

Structural Information

Molecular Formula
C12H10N4O
SMILES
C1=CC=C(C=C1)COC2=NC=NC3=C2NC=N3
InChI
InChI=1S/C12H10N4O/c1-2-4-9(5-3-1)6-17-12-10-11(14-7-13-10)15-8-16-12/h1-5,7-8H,6H2,(H,13,14,15,16)
InChIKey
ZZZXGPGVDJDFCJ-UHFFFAOYSA-N
Compound name
6-phenylmethoxy-7H-purine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

140
Patents

226.08546 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.09274 147.5
[M+Na]+ 249.07468 157.9
[M-H]- 225.07818 149.1
[M+NH4]+ 244.11928 162.1
[M+K]+ 265.04862 152.4
[M+H-H2O]+ 209.08272 137.7
[M+HCOO]- 271.08366 167.9
[M+CH3COO]- 285.09931 159.5
[M+Na-2H]- 247.06013 156.7
[M]+ 226.08491 148.8
[M]- 226.08601 148.8
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

patents stripe