CID 462086

Chembl102432

Structural Information

Molecular Formula
C14H17N7O2
SMILES
COC1=CC(=C(C=C1)OC)NCC2=NC3=NC(=NC(=C3N2)N)N
InChI
InChI=1S/C14H17N7O2/c1-22-7-3-4-9(23-2)8(5-7)17-6-10-18-11-12(15)20-14(16)21-13(11)19-10/h3-5,17H,6H2,1-2H3,(H5,15,16,18,19,20,21)
InChIKey
LCKXCYYLUZCCMT-UHFFFAOYSA-N
Compound name
8-[(2,5-dimethoxyanilino)methyl]-7H-purine-2,6-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

315.14438 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.15166 170.8
[M+Na]+ 338.13360 181.0
[M-H]- 314.13710 173.1
[M+NH4]+ 333.17820 181.4
[M+K]+ 354.10754 175.3
[M+H-H2O]+ 298.14164 160.9
[M+HCOO]- 360.14258 192.6
[M+CH3COO]- 374.15823 181.1
[M+Na-2H]- 336.11905 176.5
[M]+ 315.14383 172.2
[M]- 315.14493 172.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.