CID 145867547

2375259-39-3

Structural Information

Molecular Formula

C₉H₁₃BrO₂

SMILES

CC12CC(C1)(CCO2)C(=O)CBr

InChI

InChI=1S/C9H13BrO2/c1-8-5-9(6-8,2-3-12-8)7(11)4-10/h2-6H2,1H3

InChIKey

AXFFCMDEFCAJHU-UHFFFAOYSA-N

Compound name

2-bromo-1-(1-methyl-2-oxabicyclo[3.1.1]heptan-5-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 232.00989 Da
Monoisotopic Mass: 1.3
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]+	233.01717	145.6
[M+Na]+	254.99911	154.0
[M-H]-	231.00261	148.4
[M+NH4]+	250.04371	167.1
[M+K]+	270.97305	148.8
[M+H-H2O]+	215.00715	144.3
[M+HCOO]-	277.00809	156.4
[M+CH3COO]-	291.02374	192.9
[M+Na-2H]-	252.98456	158.4
[M]+	232.00934	174.7
[M]-	232.01044	174.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe