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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	205.11963	144.0
[M+Na]+	227.10157	154.6
[M-H]-	203.10507	143.3
[M+NH4]+	222.14617	160.0
[M+K]+	243.07551	149.7
[M+H-H2O]+	187.10961	135.1
[M+HCOO]-	249.11055	166.5
[M+CH3COO]-	263.12620	156.1
[M+Na-2H]-	225.08702	151.4
[M]+	204.11180	143.7
[M]-	204.11290	143.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.