CID 512583

Chembl431375

Structural Information

Molecular Formula
C16H20N6
SMILES
CC1=CC=C(C=C1)CN2C=NC3=C2N=C(N=C3N(C)C)NC
InChI
InChI=1S/C16H20N6/c1-11-5-7-12(8-6-11)9-22-10-18-13-14(21(3)4)19-16(17-2)20-15(13)22/h5-8,10H,9H2,1-4H3,(H,17,19,20)
InChIKey
CKLHKYCJGXMEDJ-UHFFFAOYSA-N
Compound name
2-N,6-N,6-N-trimethyl-9-[(4-methylphenyl)methyl]purine-2,6-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

296.17496 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.18224 171.5
[M+Na]+ 319.16418 181.7
[M-H]- 295.16768 176.5
[M+NH4]+ 314.20878 184.9
[M+K]+ 335.13812 176.8
[M+H-H2O]+ 279.17222 160.8
[M+HCOO]- 341.17316 194.3
[M+CH3COO]- 355.18881 183.0
[M+Na-2H]- 317.14963 177.3
[M]+ 296.17441 175.8
[M]- 296.17551 175.8
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.