CID 86580215

4-[1-(6-amino-4,5-dihydropurin-9-yl)ethyl]benzene-1,2-diol

Structural Information

Molecular Formula
C13H15N5O2
SMILES
CC(C1=CC(=C(C=C1)O)O)N2C=NC3C2N=CN=C3N
InChI
InChI=1S/C13H15N5O2/c1-7(8-2-3-9(19)10(20)4-8)18-6-17-11-12(14)15-5-16-13(11)18/h2-7,11,13,19-20H,1H3,(H2,14,15,16)
InChIKey
JVPXWLSGGJAHGM-UHFFFAOYSA-N
Compound name
4-[1-(6-amino-4,5-dihydropurin-9-yl)ethyl]benzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

273.1226 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.12988 163.3
[M+Na]+ 296.11182 172.2
[M-H]- 272.11532 163.7
[M+NH4]+ 291.15642 175.3
[M+K]+ 312.08576 167.0
[M+H-H2O]+ 256.11986 154.3
[M+HCOO]- 318.12080 178.6
[M+CH3COO]- 332.13645 173.1
[M+Na-2H]- 294.09727 165.9
[M]+ 273.12205 160.9
[M]- 273.12315 160.9
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.