CID 135435065

3-[(3-nitrophenyl)methyl]purin-6-amine

Structural Information

Molecular Formula
C12H10N6O2
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])CN2C=NC(=N)C3=C2N=CN3
InChI
InChI=1S/C12H10N6O2/c13-11-10-12(15-6-14-10)17(7-16-11)5-8-2-1-3-9(4-8)18(19)20/h1-4,6-7,13H,5H2,(H,14,15)
InChIKey
ZSBXWODNUFVJHQ-UHFFFAOYSA-N
Compound name
3-[(3-nitrophenyl)methyl]-7H-purin-6-imine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

270.08652 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.09380 154.6
[M+Na]+ 293.07574 163.9
[M-H]- 269.07924 157.3
[M+NH4]+ 288.12034 166.4
[M+K]+ 309.04968 153.7
[M+H-H2O]+ 253.08378 149.3
[M+HCOO]- 315.08472 176.9
[M+CH3COO]- 329.10037 190.8
[M+Na-2H]- 291.06119 165.5
[M]+ 270.08597 152.3
[M]- 270.08707 152.3
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.