CID 135415602

Chembl114415

Structural Information

Molecular Formula

C₁₁H₁₆BrN₅O₂

SMILES

C(CCCO)CCN1C2=C(C(=O)NC(=N2)N)N=C1Br

InChI

InChI=1S/C11H16BrN5O2/c12-10-14-7-8(15-11(13)16-9(7)19)17(10)5-3-1-2-4-6-18/h18H,1-6H2,(H3,13,15,16,19)

InChIKey

WOJDIKAQXPTWFU-UHFFFAOYSA-N

Compound name

2-amino-8-bromo-9-(6-hydroxyhexyl)-1H-purin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 329.04874 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]+	330.056016	163.1
[M+Na]+	352.037958	176.4
[M-H]-	328.041464	163.2
[M+NH4]+	347.082563	177.4
[M+K]+	368.011898	162.5
[M+H-H2O]+	312.046000	160.8
[M+HCOO]-	374.046941	179.5
[M+CH3COO]-	388.062591	202.3
[M+Na-2H]-	350.023406	168.5
[M]+	329.04819142	183.3
[M]-	329.04928858	183.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.