CID 16072095

Chembl3138823

Structural Information

Molecular Formula
C9H12N6
SMILES
C1=NC(=C2C(=N1)N(C=N2)C/C=C\CN)N
InChI
InChI=1S/C9H12N6/c10-3-1-2-4-15-6-14-7-8(11)12-5-13-9(7)15/h1-2,5-6H,3-4,10H2,(H2,11,12,13)/b2-1-
InChIKey
NAUGTPNVWBQXAL-UPHRSURJSA-N
Compound name
9-[(Z)-4-aminobut-2-enyl]purin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

204.11235 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.119626 144.0
[M+Na]+ 227.101568 154.6
[M-H]- 203.105074 143.3
[M+NH4]+ 222.146173 160.0
[M+K]+ 243.075508 149.7
[M+H-H2O]+ 187.109610 135.1
[M+HCOO]- 249.110551 166.5
[M+CH3COO]- 263.126201 156.1
[M+Na-2H]- 225.087016 151.4
[M]+ 204.11180142 143.7
[M]- 204.11289858 143.7
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.