CID 135413991

2-bromohypoxanthine

Structural Information

Molecular Formula

C₅H₃BrN₄O

SMILES

C1=NC2=C(N1)C(=O)NC(=N2)Br

InChI

InChI=1S/C5H3BrN4O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H2,7,8,9,10,11)

InChIKey

ONXCBJOMYNPZNI-UHFFFAOYSA-N

Compound name

2-bromo-1,7-dihydropurin-6-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 149
Patents: 213.94902 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]+	214.95630	130.4
[M+Na]+	236.93824	146.1
[M-H]-	212.94174	131.4
[M+NH4]+	231.98284	149.5
[M+K]+	252.91218	133.6
[M+H-H2O]+	196.94628	130.0
[M+HCOO]-	258.94722	148.5
[M+CH3COO]-	272.96287	145.5
[M+Na-2H]-	234.92369	140.8
[M]+	213.94847	148.5
[M]-	213.94957	148.5

Literature stripe

literature stripe

Patent stripe

patents stripe