CID 135415598

Chembl116669

Structural Information

Molecular Formula

C₁₁H₁₆BrN₅O

SMILES

CCCCCCN1C2=C(C(=O)NC(=N2)N)N=C1Br

InChI

InChI=1S/C11H16BrN5O/c1-2-3-4-5-6-17-8-7(14-10(17)12)9(18)16-11(13)15-8/h2-6H2,1H3,(H3,13,15,16,18)

InChIKey

IOMVHDZOPJPBBB-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 313.05383 Da
Monoisotopic Mass: 2.2
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]+	314.06111	160.6
[M+Na]+	336.04305	174.7
[M-H]-	312.04655	162.1
[M+NH4]+	331.08765	176.4
[M+K]+	352.01699	161.0
[M+H-H2O]+	296.05109	158.4
[M+HCOO]-	358.05203	178.4
[M+CH3COO]-	372.06768	202.4
[M+Na-2H]-	334.02850	166.4
[M]+	313.05328	181.3
[M]-	313.05438	181.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.