CID 103860

53963-10-3

Structural Information

Molecular Formula

C₁₁H₂₁BrO₂

SMILES

C1CCOC(C1)OCCCCCCBr

InChI

InChI=1S/C11H21BrO2/c12-8-4-1-2-5-9-13-11-7-3-6-10-14-11/h11H,1-10H2

InChIKey

CWSSIUJITPYGLK-UHFFFAOYSA-N

Compound name

2-(6-bromohexoxy)oxane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 316
Patents: 264.07248 Da
Monoisotopic Mass: 3.1
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]+	265.07976	157.7
[M+Na]+	287.06170	164.5
[M-H]-	263.06520	162.8
[M+NH4]+	282.10630	176.4
[M+K]+	303.03564	155.5
[M+H-H2O]+	247.06974	157.2
[M+HCOO]-	309.07068	174.4
[M+CH3COO]-	323.08633	192.3
[M+Na-2H]-	285.04715	163.5
[M]+	264.07193	176.0
[M]-	264.07303	176.0

Literature stripe

literature stripe

Patent stripe

patents stripe