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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.