CID 721752

26525-25-7

Structural Information

Molecular Formula

C₁₂H₁₆Br₂O

SMILES

C1C2CC3CC1CC(C2)(C3)C(=O)C(Br)Br

InChI

InChI=1S/C12H16Br2O/c13-11(14)10(15)12-4-7-1-8(5-12)3-9(2-7)6-12/h7-9,11H,1-6H2

InChIKey

XDJXVMSXFQUDGZ-UHFFFAOYSA-N

Compound name

1-(1-adamantyl)-2,2-dibromoethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 333.9568 Da
Monoisotopic Mass: 4.2
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]+	334.96408	156.4
[M+Na]+	356.94602	161.0
[M-H]-	332.94952	156.3
[M+NH4]+	351.99062	179.0
[M+K]+	372.91996	148.3
[M+H-H2O]+	316.95406	165.0
[M+HCOO]-	378.95500	158.6
[M+CH3COO]-	392.97065	166.0
[M+Na-2H]-	354.93147	164.7
[M]+	333.95625	187.8
[M]-	333.95735	187.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.