CID 5274413

9-benzyl-1-ethoxy-purin-6-imine

Structural Information

Molecular Formula
C14H16N5O
SMILES
CCO[N+]1=C(C2=C(N=C1)N(C=N2)CC3=CC=CC=C3)N
InChI
InChI=1S/C14H15N5O/c1-2-20-19-10-17-14-12(13(19)15)16-9-18(14)8-11-6-4-3-5-7-11/h3-7,9-10,15H,2,8H2,1H3/p+1
InChIKey
GJEWBQCLDUSLSW-UHFFFAOYSA-O
Compound name
9-benzyl-1-ethoxypurin-1-ium-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

270.1355 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.14278 162.4
[M+Na]+ 293.12472 172.8
[M-H]- 269.12822 165.6
[M+NH4]+ 288.16932 175.5
[M+K]+ 309.09866 161.9
[M+H-H2O]+ 253.13276 154.7
[M+HCOO]- 315.13370 183.5
[M+CH3COO]- 329.14935 193.4
[M+Na-2H]- 291.11017 171.7
[M]+ 270.13495 164.0
[M]- 270.13605 164.0
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.