CID 13962340

111934-94-2

Structural Information

Molecular Formula

C₇H₁₃BrO₂

SMILES

CC1(OCC(CO1)CBr)C

InChI

InChI=1S/C7H13BrO2/c1-7(2)9-4-6(3-8)5-10-7/h6H,3-5H2,1-2H3

InChIKey

JXWMMTGNSOBOTC-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 58
Patents: 208.00989 Da
Monoisotopic Mass: 1.4
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]+	209.017166	137.0
[M+Na]+	230.999108	147.1
[M-H]-	207.002614	144.2
[M+NH4]+	226.043713	158.9
[M+K]+	246.973048	140.4
[M+H-H2O]+	191.007150	138.5
[M+HCOO]-	253.008091	154.2
[M+CH3COO]-	267.023741	181.8
[M+Na-2H]-	228.984556	146.5
[M]+	208.00934142	155.4
[M]-	208.01043858	155.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe