CID 986070

101072-04-2

Structural Information

Molecular Formula

C₁₄H₁₁BrN₄O₃

SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)Br)CC(=O)C3=CC=CC=C3

InChI

InChI=1S/C14H11BrN4O3/c1-18-11-10(12(21)17-14(18)22)19(13(15)16-11)7-9(20)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,17,21,22)

InChIKey

MDRUDFVHNBRYOO-UHFFFAOYSA-N

Compound name

8-bromo-3-methyl-7-phenacylpurine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 3
Patents: 362.00146 Da
Monoisotopic Mass: 1.9
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]+	363.00874	168.4
[M+Na]+	384.99068	183.6
[M-H]-	360.99418	174.0
[M+NH4]+	380.03528	182.3
[M+K]+	400.96462	170.5
[M+H-H2O]+	344.99872	166.4
[M+HCOO]-	406.99966	185.8
[M+CH3COO]-	421.01531	181.8
[M+Na-2H]-	382.97613	173.6
[M]+	362.00091	190.5
[M]-	362.00201	190.5

Literature stripe

literature stripe

Patent stripe

patents stripe