CID 14029040

1-bromo-8-(tert-butoxy)octane

Structural Information

Molecular Formula

C₁₂H₂₅BrO

SMILES

CC(C)(C)OCCCCCCCCBr

InChI

InChI=1S/C12H25BrO/c1-12(2,3)14-11-9-7-5-4-6-8-10-13/h4-11H2,1-3H3

InChIKey

AXAFHJZPUNNANV-UHFFFAOYSA-N

Compound name

1-bromo-8-[(2-methylpropan-2-yl)oxy]octane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 264.1089 Da
Monoisotopic Mass: 4.3
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]+	265.11618	161.5
[M+Na]+	287.09812	170.5
[M-H]-	263.10162	163.8
[M+NH4]+	282.14272	182.3
[M+K]+	303.07206	159.6
[M+H-H2O]+	247.10616	161.8
[M+HCOO]-	309.10710	179.7
[M+CH3COO]-	323.12275	196.7
[M+Na-2H]-	285.08357	166.9
[M]+	264.10835	184.0
[M]-	264.10945	184.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe