CID 170916

2h-pyran, 2-[(8-bromooctyl)oxy]tetrahydro-

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: 146
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	166.9
[M+Na]+	315.09302	172.8
[M-H]-	291.09652	171.6
[M+NH4]+	310.13762	184.5
[M+K]+	331.06696	163.3
[M+H-H2O]+	275.10106	165.9
[M+HCOO]-	337.10200	182.9
[M+CH3COO]-	351.11765	197.9
[M+Na-2H]-	313.07847	171.5
[M]+	292.10325	185.8
[M]-	292.10435	185.8

Literature stripe

literature stripe

Patent stripe

patents stripe