CID 165469298

Tert-butyl 2-bromooctanoate

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]+	279.095406	163.0
[M+Na]+	301.077348	171.7
[M-H]-	277.080854	165.5
[M+NH4]+	296.121953	183.1
[M+K]+	317.051288	161.6
[M+H-H2O]+	261.085390	163.2
[M+HCOO]-	323.086331	179.7
[M+CH3COO]-	337.101981	198.4
[M+Na-2H]-	299.062796	166.1
[M]+	278.08758142	184.9
[M]-	278.08867858	184.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.