CID 5151289

100698-53-1

Structural Information

Molecular Formula

C₈H₇BrN₄O₃

SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)Br)CC=O

InChI

InChI=1S/C8H7BrN4O3/c1-12-5-4(6(15)11-8(12)16)13(2-3-14)7(9)10-5/h3H,2H2,1H3,(H,11,15,16)

InChIKey

HBSKNCZQXXFHLA-UHFFFAOYSA-N

Compound name

2-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)acetaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 285.97015 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]+	286.97743	145.7
[M+Na]+	308.95937	163.0
[M-H]-	284.96287	148.5
[M+NH4]+	304.00397	163.1
[M+K]+	324.93331	150.5
[M+H-H2O]+	268.96741	144.9
[M+HCOO]-	330.96835	164.7
[M+CH3COO]-	344.98400	193.8
[M+Na-2H]-	306.94482	153.0
[M]+	285.96960	168.7
[M]-	285.97070	168.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe