CID 53253864

1287660-82-5

Structural Information

Molecular Formula

C₇H₁₁BrO₂

SMILES

C#CCOCCOCCBr

InChI

InChI=1S/C7H11BrO2/c1-2-4-9-6-7-10-5-3-8/h1H,3-7H2

InChIKey

SEVJGPXPOQIEPS-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 205.99425 Da
Monoisotopic Mass: 0.8
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]+	207.00153	129.0
[M+Na]+	228.98347	141.8
[M-H]-	204.98697	130.2
[M+NH4]+	224.02807	149.3
[M+K]+	244.95741	131.7
[M+H-H2O]+	188.99151	123.6
[M+HCOO]-	250.99245	147.6
[M+CH3COO]-	265.00810	191.1
[M+Na-2H]-	226.96892	136.5
[M]+	205.99370	144.1
[M]-	205.99480	144.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe