CID 135408829

8-bromoguanine

Structural Information

Molecular Formula

C₅H₄BrN₅O

SMILES

C12=C(N=C(NC1=O)N)N=C(N2)Br

InChI

InChI=1S/C5H4BrN5O/c6-4-8-1-2(9-4)10-5(7)11-3(1)12/h(H4,7,8,9,10,11,12)

InChIKey

CRYCZDRIXVHNQB-UHFFFAOYSA-N

Compound name

2-amino-8-bromo-1,7-dihydropurin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 26
References: 3477
Patents: 228.95992 Da
Monoisotopic Mass: 0.0
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]+	229.96720	134.3
[M+Na]+	251.94914	149.8
[M-H]-	227.95264	135.2
[M+NH4]+	246.99374	152.4
[M+K]+	267.92308	136.5
[M+H-H2O]+	211.95718	133.2
[M+HCOO]-	273.95812	152.7
[M+CH3COO]-	287.97377	148.8
[M+Na-2H]-	249.93459	143.4
[M]+	228.95937	151.1
[M]-	228.96047	151.1

Literature stripe

literature stripe

Patent stripe

patents stripe