CID 135435067

3-ethyladenine

Structural Information

Molecular Formula
C7H9N5
SMILES
CCN1C=NC(=N)C2=C1N=CN2
InChI
InChI=1S/C7H9N5/c1-2-12-4-11-6(8)5-7(12)10-3-9-5/h3-4,8H,2H2,1H3,(H,9,10)
InChIKey
XAZTXNQITCBSCJ-UHFFFAOYSA-N
Compound name
3-ethyl-7H-purin-6-imine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

14
References

54
Patents

163.0858 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.093076 132.5
[M+Na]+ 186.075018 144.3
[M-H]- 162.078524 131.5
[M+NH4]+ 181.119623 150.2
[M+K]+ 202.048958 139.7
[M+H-H2O]+ 146.083060 124.5
[M+HCOO]- 208.084001 154.2
[M+CH3COO]- 222.099651 145.7
[M+Na-2H]- 184.060466 141.7
[M]+ 163.08525142 132.3
[M]- 163.08634858 132.3
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

patents stripe