CID 568323

37794-28-8

Structural Information

Molecular Formula

C₁₀H₉BrO₂

SMILES

COC(=O)C12C3C4C1C5C2C3C45Br

InChI

InChI=1S/C10H9BrO2/c1-13-8(12)9-2-5-3(9)7-4(9)6(2)10(5,7)11/h2-7H,1H3

InChIKey

AYRUWJVGHGZOKB-UHFFFAOYSA-N

Compound name

methyl 4-bromocubane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 239.97859 Da
Monoisotopic Mass: 1.0
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]+	240.985866	189.1
[M+Na]+	262.967808	191.0
[M-H]-	238.971314	193.9
[M+NH4]+	258.012413	186.6
[M+K]+	278.941748	192.7
[M+H-H2O]+	222.975850	180.8
[M+HCOO]-	284.976791	191.2
[M+CH3COO]-	298.992441	260.5
[M+Na-2H]-	260.953256	186.2
[M]+	239.97804142	213.2
[M]-	239.97913858	213.2

Literature stripe

literature stripe

Patent stripe

patents stripe