CID 135435063

3-[(3,4-dimethylphenyl)methyl]purin-6-amine

Structural Information

Molecular Formula
C14H15N5
SMILES
CC1=C(C=C(C=C1)CN2C=NC(=N)C3=C2N=CN3)C
InChI
InChI=1S/C14H15N5/c1-9-3-4-11(5-10(9)2)6-19-8-18-13(15)12-14(19)17-7-16-12/h3-5,7-8,15H,6H2,1-2H3,(H,16,17)
InChIKey
AQQNVHSQJXMOKU-UHFFFAOYSA-N
Compound name
3-[(3,4-dimethylphenyl)methyl]-7H-purin-6-imine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

253.13275 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.14003 159.2
[M+Na]+ 276.12197 171.1
[M-H]- 252.12547 161.7
[M+NH4]+ 271.16657 173.4
[M+K]+ 292.09591 163.8
[M+H-H2O]+ 236.13001 149.7
[M+HCOO]- 298.13095 179.9
[M+CH3COO]- 312.14660 171.0
[M+Na-2H]- 274.10742 165.5
[M]+ 253.13220 159.8
[M]- 253.13330 159.8
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.