CID 10636360

Tert-butyl 8-bromooctanoate

Structural Information

Molecular Formula

C₁₂H₂₃BrO₂

SMILES

CC(C)(C)OC(=O)CCCCCCCBr

InChI

InChI=1S/C12H23BrO2/c1-12(2,3)15-11(14)9-7-5-4-6-8-10-13/h4-10H2,1-3H3

InChIKey

HGJYTBCLFXAZMO-UHFFFAOYSA-N

Compound name

tert-butyl 8-bromooctanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 183
Patents: 278.08813 Da
Monoisotopic Mass: 3.9
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	160.6
[M+Na]+	301.07735	160.5
[M+NH4]+	296.12195	163.7
[M+K]+	317.05129	160.8
[M-H]-	277.08085	157.8
[M+Na-2H]-	299.06280	159.7
[M]+	278.08758	158.4
[M]-	278.08868	158.4

Literature stripe

literature stripe

Patent stripe

patents stripe