CID 3010176

7008-56-2

Structural Information

Molecular Formula
C14H14N6O2
SMILES
CN(C)C1=NC=NC2=C1N=CN2CC3=CC(=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C14H14N6O2/c1-18(2)13-12-14(16-8-15-13)19(9-17-12)7-10-4-3-5-11(6-10)20(21)22/h3-6,8-9H,7H2,1-2H3
InChIKey
AJDZQGCEBWJRBZ-UHFFFAOYSA-N
Compound name
N,N-dimethyl-9-[(3-nitrophenyl)methyl]purin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

298.11783 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.12511 164.8
[M+Na]+ 321.10705 173.4
[M-H]- 297.11055 169.8
[M+NH4]+ 316.15165 176.7
[M+K]+ 337.08099 165.6
[M+H-H2O]+ 281.11509 158.5
[M+HCOO]- 343.11603 188.1
[M+CH3COO]- 357.13168 203.5
[M+Na-2H]- 319.09250 174.3
[M]+ 298.11728 166.7
[M]- 298.11838 166.7
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.