CID 170916

50816-20-1

Structural Information

Molecular Formula

C₁₃H₂₅BrO₂

SMILES

C1CCOC(C1)OCCCCCCCCBr

InChI

InChI=1S/C13H25BrO2/c14-10-6-3-1-2-4-7-11-15-13-9-5-8-12-16-13/h13H,1-12H2

InChIKey

JCRBYQZIJFWGOO-UHFFFAOYSA-N

Compound name

2-(8-bromooctoxy)oxane

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 144
Patents: 292.1038 Da
Monoisotopic Mass: 4.2
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]+	293.11108	165.1
[M+Na]+	315.09302	165.8
[M+NH4]+	310.13762	169.4
[M+K]+	331.06696	164.5
[M-H]-	291.09652	166.3
[M+Na-2H]-	313.07847	165.4
[M]+	292.10325	164.2
[M]-	292.10435	164.2

Literature stripe

literature stripe

Patent stripe

patents stripe