CID 512579

Chembl72589

Structural Information

Molecular Formula
C16H19N5
SMILES
CC1=CC=C(C=C1)CN2C=NC3=C2N=C(N=C3N(C)C)C
InChI
InChI=1S/C16H19N5/c1-11-5-7-13(8-6-11)9-21-10-17-14-15(20(3)4)18-12(2)19-16(14)21/h5-8,10H,9H2,1-4H3
InChIKey
SBCHZSSAGXEKMP-UHFFFAOYSA-N
Compound name
N,N,2-trimethyl-9-[(4-methylphenyl)methyl]purin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

281.16403 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.17131 168.1
[M+Na]+ 304.15325 179.3
[M-H]- 280.15675 173.0
[M+NH4]+ 299.19785 182.4
[M+K]+ 320.12719 174.3
[M+H-H2O]+ 264.16129 157.6
[M+HCOO]- 326.16223 189.9
[M+CH3COO]- 340.17788 180.2
[M+Na-2H]- 302.13870 173.1
[M]+ 281.16348 173.0
[M]- 281.16458 173.0
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

No patent data available for this compound.