CID 135435069

3-butyladenine

Structural Information

Molecular Formula

C₉H₁₃N₅

SMILES

CCCCN1C=NC(=N)C2=C1N=CN2

InChI

InChI=1S/C9H13N5/c1-2-3-4-14-6-13-8(10)7-9(14)12-5-11-7/h5-6,10H,2-4H2,1H3,(H,11,12)

InChIKey

XUUSCYDENQIJSX-UHFFFAOYSA-N

Compound name

3-butyl-7H-purin-6-imine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 191.1171 Da
Monoisotopic Mass: 1.0
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]+	192.12438	141.4
[M+Na]+	214.10632	152.3
[M-H]-	190.10982	140.1
[M+NH4]+	209.15092	158.0
[M+K]+	230.08026	147.2
[M+H-H2O]+	174.11436	132.9
[M+HCOO]-	236.11530	162.5
[M+CH3COO]-	250.13095	153.7
[M+Na-2H]-	212.09177	149.5
[M]+	191.11655	141.9
[M]-	191.11765	141.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.