CID 3093794

126118-54-5

Structural Information

Molecular Formula

C₁₁H₁₅BrN₄O₂

SMILES

CCCCCN1C2=C(N=C1Br)N(C(=O)NC2=O)C

InChI

InChI=1S/C11H15BrN4O2/c1-3-4-5-6-16-7-8(13-10(16)12)15(2)11(18)14-9(7)17/h3-6H2,1-2H3,(H,14,17,18)

InChIKey

RNMASMHUOZXZPC-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1
Patents: 314.03784 Da
Monoisotopic Mass: 2.1
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]+	315.04512	158.4
[M+Na]+	337.02706	174.5
[M-H]-	313.03056	160.8
[M+NH4]+	332.07166	175.0
[M+K]+	353.00100	161.3
[M+H-H2O]+	297.03510	157.1
[M+HCOO]-	359.03604	176.2
[M+CH3COO]-	373.05169	200.8
[M+Na-2H]-	335.01251	164.0
[M]+	314.03729	181.8
[M]-	314.03839	181.8

Literature stripe

literature stripe

Patent stripe

patents stripe