CID 512578

Chembl403464

Structural Information

Molecular Formula
C15H17N5
SMILES
CC1=CC=C(C=C1)CN2C=NC3=C2N=CN=C3N(C)C
InChI
InChI=1S/C15H17N5/c1-11-4-6-12(7-5-11)8-20-10-18-13-14(19(2)3)16-9-17-15(13)20/h4-7,9-10H,8H2,1-3H3
InChIKey
WHMTYRKPPADDEE-UHFFFAOYSA-N
Compound name
N,N-dimethyl-9-[(4-methylphenyl)methyl]purin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

267.1484 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.15568 162.9
[M+Na]+ 290.13762 173.5
[M-H]- 266.14112 167.5
[M+NH4]+ 285.18222 177.4
[M+K]+ 306.11156 168.8
[M+H-H2O]+ 250.14566 152.3
[M+HCOO]- 312.14660 185.0
[M+CH3COO]- 326.16225 175.0
[M+Na-2H]- 288.12307 169.2
[M]+ 267.14785 167.0
[M]- 267.14895 167.0
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.