CID 5484388

6-benzyl-7h-purine

Structural Information

Molecular Formula
C12H10N4
SMILES
C1=CC=C(C=C1)CC2=C3C(=NC=N2)N=CN3
InChI
InChI=1S/C12H10N4/c1-2-4-9(5-3-1)6-10-11-12(15-7-13-10)16-8-14-11/h1-5,7-8H,6H2,(H,13,14,15,16)
InChIKey
PVRBGBGMDLPYKG-UHFFFAOYSA-N
Compound name
6-benzyl-7H-purine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1698
Patents

210.09055 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.097826 144.6
[M+Na]+ 233.079768 155.2
[M-H]- 209.083274 146.1
[M+NH4]+ 228.124373 159.9
[M+K]+ 249.053708 149.1
[M+H-H2O]+ 193.087810 135.0
[M+HCOO]- 255.088751 164.8
[M+CH3COO]- 269.104401 156.8
[M+Na-2H]- 231.065216 153.8
[M]+ 210.09000142 144.6
[M]- 210.09109858 144.6
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