CID 79556

6-butoxy-9h-purine

Structural Information

Molecular Formula

C₉H₁₂N₄O

SMILES

CCCCOC1=NC=NC2=C1NC=N2

InChI

InChI=1S/C9H12N4O/c1-2-3-4-14-9-7-8(11-5-10-7)12-6-13-9/h5-6H,2-4H2,1H3,(H,10,11,12,13)

InChIKey

QDZUNLMIDBUULS-UHFFFAOYSA-N

Compound name

6-butoxy-7H-purine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 45
Patents: 192.1011 Da
Monoisotopic Mass: 1.8
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]+	193.108376	140.7
[M+Na]+	215.090318	151.1
[M-H]-	191.093824	138.9
[M+NH4]+	210.134923	157.2
[M+K]+	231.064258	147.4
[M+H-H2O]+	175.098360	132.1
[M+HCOO]-	237.099301	160.7
[M+CH3COO]-	251.114951	153.1
[M+Na-2H]-	213.075766	149.0
[M]+	192.10055142	143.6
[M]-	192.10164858	143.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe