CID 3093795

123980-55-2

Structural Information

Molecular Formula

C₁₂H₁₇BrN₄O₂

SMILES

CCCCCCN1C2=C(N=C1Br)N(C(=O)NC2=O)C

InChI

InChI=1S/C12H17BrN4O2/c1-3-4-5-6-7-17-8-9(14-11(17)13)16(2)12(19)15-10(8)18/h3-7H2,1-2H3,(H,15,18,19)

InChIKey

MJYKLJLQDSIZFD-UHFFFAOYSA-N

Compound name

8-bromo-7-hexyl-3-methylpurine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 328.0535 Da
Monoisotopic Mass: 2.7
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]+	329.06078	162.9
[M+Na]+	351.04272	178.5
[M-H]-	327.04622	165.1
[M+NH4]+	346.08732	178.9
[M+K]+	367.01666	165.1
[M+H-H2O]+	311.05076	161.4
[M+HCOO]-	373.05170	180.3
[M+CH3COO]-	387.06735	203.5
[M+Na-2H]-	349.02817	168.0
[M]+	328.05295	186.6
[M]-	328.05405	186.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.