CID 91188

2,12-dibromocyclododecanone

Structural Information

Molecular Formula

C₁₂H₂₀Br₂O

SMILES

C1CCCCC(C(=O)C(CCCC1)Br)Br

InChI

InChI=1S/C12H20Br2O/c13-10-8-6-4-2-1-3-5-7-9-11(14)12(10)15/h10-11H,1-9H2

InChIKey

CLAFKWVRFMBEBC-UHFFFAOYSA-N

Compound name

2,12-dibromocyclododecan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 337.9881 Da
Monoisotopic Mass: 5.6
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]+	338.99538	157.3
[M+Na]+	360.97732	164.6
[M-H]-	336.98082	161.5
[M+NH4]+	356.02192	173.1
[M+K]+	376.95126	150.4
[M+H-H2O]+	320.98536	168.3
[M+HCOO]-	382.98630	168.1
[M+CH3COO]-	397.00195	204.2
[M+Na-2H]-	358.96277	159.6
[M]+	337.98755	183.4
[M]-	337.98865	183.4

Literature stripe

literature stripe

Patent stripe

patents stripe