CID 135415597

Chembl323925

Structural Information

Molecular Formula

C₁₀H₁₄BrN₅O

SMILES

CCCCCN1C2=C(C(=O)NC(=N2)N)N=C1Br

InChI

InChI=1S/C10H14BrN5O/c1-2-3-4-5-16-7-6(13-9(16)11)8(17)15-10(12)14-7/h2-5H2,1H3,(H3,12,14,15,17)

InChIKey

WKWRCLFWWKOABU-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 299.03818 Da
Monoisotopic Mass: 1.6
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]+	300.045456	156.2
[M+Na]+	322.027398	170.8
[M-H]-	298.030904	157.9
[M+NH4]+	317.072003	172.6
[M+K]+	338.001338	157.3
[M+H-H2O]+	282.035440	154.2
[M+HCOO]-	344.036381	174.4
[M+CH3COO]-	358.052031	199.6
[M+Na-2H]-	320.012846	162.5
[M]+	299.03763142	176.6
[M]-	299.03872858	176.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.