CID 135415596

Chembl114959

Structural Information

Molecular Formula

C₉H₁₂BrN₅O

SMILES

CCCCN1C2=C(C(=O)NC(=N2)N)N=C1Br

InChI

InChI=1S/C9H12BrN5O/c1-2-3-4-15-6-5(12-8(15)10)7(16)14-9(11)13-6/h2-4H2,1H3,(H3,11,13,14,16)

InChIKey

BCUYZXPKLSYADX-UHFFFAOYSA-N

Compound name

2-amino-8-bromo-9-butyl-1H-purin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 285.02252 Da
Monoisotopic Mass: 1.1
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]+	286.02980	151.8
[M+Na]+	308.01174	166.9
[M-H]-	284.01524	153.7
[M+NH4]+	303.05634	168.7
[M+K]+	323.98568	153.5
[M+H-H2O]+	268.01978	150.0
[M+HCOO]-	330.02072	170.3
[M+CH3COO]-	344.03637	196.9
[M+Na-2H]-	305.99719	158.7
[M]+	285.02197	171.9
[M]-	285.02307	171.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.