CID 470291

9-benzylpurin-2-amine

Structural Information

Molecular Formula
C12H11N5
SMILES
C1=CC=C(C=C1)CN2C=NC3=CN=C(N=C32)N
InChI
InChI=1S/C12H11N5/c13-12-14-6-10-11(16-12)17(8-15-10)7-9-4-2-1-3-5-9/h1-6,8H,7H2,(H2,13,14,16)
InChIKey
XIVMTDGNMPFFMC-UHFFFAOYSA-N
Compound name
9-benzylpurin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

225.10144 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.10872 148.5
[M+Na]+ 248.09066 159.6
[M-H]- 224.09416 151.3
[M+NH4]+ 243.13526 163.6
[M+K]+ 264.06460 153.9
[M+H-H2O]+ 208.09870 138.6
[M+HCOO]- 270.09964 170.6
[M+CH3COO]- 284.11529 160.9
[M+Na-2H]- 246.07611 157.0
[M]+ 225.10089 149.1
[M]- 225.10199 149.1
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