CID 5271927

125802-43-9

Structural Information

Molecular Formula
C18H14ClN5
SMILES
C1=CC=C(C=C1)CN2C=NC3=C(N=C(N=C32)Cl)NC4=CC=CC=C4
InChI
InChI=1S/C18H14ClN5/c19-18-22-16(21-14-9-5-2-6-10-14)15-17(23-18)24(12-20-15)11-13-7-3-1-4-8-13/h1-10,12H,11H2,(H,21,22,23)
InChIKey
ANEUEMUTNSWTJU-UHFFFAOYSA-N
Compound name
9-benzyl-2-chloro-N-phenylpurin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

13
Patents

335.09378 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.10106 176.4
[M+Na]+ 358.08300 187.4
[M-H]- 334.08650 182.0
[M+NH4]+ 353.12760 187.5
[M+K]+ 374.05694 178.5
[M+H-H2O]+ 318.09104 164.4
[M+HCOO]- 380.09198 193.2
[M+CH3COO]- 394.10763 186.9
[M+Na-2H]- 356.06845 183.5
[M]+ 335.09323 179.6
[M]- 335.09433 179.6
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.