CID 86189297

203740-63-0

Structural Information

Molecular Formula

C₉H₁₅BrO₃

SMILES

C#CCOCCOCCOCCBr

InChI

InChI=1S/C9H15BrO3/c1-2-4-11-6-8-13-9-7-12-5-3-10/h1H,3-9H2

InChIKey

UIGSOGCOFXYRNE-UHFFFAOYSA-N

Compound name

3-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]prop-1-yne

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 250.02046 Da
Monoisotopic Mass: 0.7
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]+	251.02774	138.6
[M+Na]+	273.00968	150.5
[M-H]-	249.01318	139.4
[M+NH4]+	268.05428	157.4
[M+K]+	288.98362	140.5
[M+H-H2O]+	233.01772	132.6
[M+HCOO]-	295.01866	156.8
[M+CH3COO]-	309.03431	197.7
[M+Na-2H]-	270.99513	145.2
[M]+	250.01991	155.5
[M]-	250.02101	155.5

Literature stripe

literature stripe

Patent stripe

patents stripe