CID 234701

9-benzyl-9h-purine

Structural Information

Molecular Formula
C12H10N4
SMILES
C1=CC=C(C=C1)CN2C=NC3=CN=CN=C32
InChI
InChI=1S/C12H10N4/c1-2-4-10(5-3-1)7-16-9-15-11-6-13-8-14-12(11)16/h1-6,8-9H,7H2
InChIKey
MDOUSORGCMUMBO-UHFFFAOYSA-N
Compound name
9-benzylpurine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1233
Patents

210.09055 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.09783 144.5
[M+Na]+ 233.07977 155.4
[M-H]- 209.08327 147.2
[M+NH4]+ 228.12437 160.4
[M+K]+ 249.05371 150.2
[M+H-H2O]+ 193.08781 134.4
[M+HCOO]- 255.08875 166.1
[M+CH3COO]- 269.10440 157.3
[M+Na-2H]- 231.06522 154.0
[M]+ 210.09000 146.1
[M]- 210.09110 146.1
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