CID 165469298

2763999-21-7

Structural Information

Molecular Formula

C₁₂H₂₃BrO₂

SMILES

CCCCCCC(C(=O)OC(C)(C)C)Br

InChI

InChI=1S/C12H23BrO2/c1-5-6-7-8-9-10(13)11(14)15-12(2,3)4/h10H,5-9H2,1-4H3

InChIKey

ZZBQERLVXBSMGJ-UHFFFAOYSA-N

Compound name

tert-butyl 2-bromooctanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 278.08813 Da
Monoisotopic Mass: 4.8
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]+	279.09541	163.0
[M+Na]+	301.07735	171.7
[M-H]-	277.08085	165.5
[M+NH4]+	296.12195	183.1
[M+K]+	317.05129	161.6
[M+H-H2O]+	261.08539	163.2
[M+HCOO]-	323.08633	179.7
[M+CH3COO]-	337.10198	198.4
[M+Na-2H]-	299.06280	166.1
[M]+	278.08758	184.9
[M]-	278.08868	184.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.