CID 178988

97845-58-4

Structural Information

Molecular Formula

C₈H₁₅BrO₂

SMILES

CC1(OCC(CO1)CCBr)C

InChI

InChI=1S/C8H15BrO2/c1-8(2)10-5-7(3-4-9)6-11-8/h7H,3-6H2,1-2H3

InChIKey

QFLUXIUZRCNNHY-UHFFFAOYSA-N

Compound name

5-(2-bromoethyl)-2,2-dimethyl-1,3-dioxane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 78
Patents: 222.02554 Da
Monoisotopic Mass: 1.8
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]+	223.03282	141.6
[M+Na]+	245.01476	151.4
[M-H]-	221.01826	148.7
[M+NH4]+	240.05936	163.1
[M+K]+	260.98870	144.4
[M+H-H2O]+	205.02280	143.0
[M+HCOO]-	267.02374	158.5
[M+CH3COO]-	281.03939	184.6
[M+Na-2H]-	243.00021	150.6
[M]+	222.02499	160.4
[M]-	222.02609	160.4

Literature stripe

literature stripe

Patent stripe

patents stripe