CID 135415595

Chembl326576

Structural Information

Molecular Formula

C₈H₁₀BrN₅O

SMILES

CCCN1C2=C(C(=O)NC(=N2)N)N=C1Br

InChI

InChI=1S/C8H10BrN5O/c1-2-3-14-5-4(11-7(14)9)6(15)13-8(10)12-5/h2-3H2,1H3,(H3,10,12,13,15)

InChIKey

MBLHXJHDLDCTJC-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 271.00687 Da
Monoisotopic Mass: 0.7
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]+	272.01415	147.4
[M+Na]+	293.99609	162.9
[M-H]-	269.99959	149.4
[M+NH4]+	289.04069	164.9
[M+K]+	309.97003	149.8
[M+H-H2O]+	254.00413	145.8
[M+HCOO]-	316.00507	166.2
[M+CH3COO]-	330.02072	161.7
[M+Na-2H]-	291.98154	154.8
[M]+	271.00632	167.2
[M]-	271.00742	167.2

Literature stripe

literature stripe

Patent stripe

patents stripe