CID 62906524

4-(4-bromobenzoyl)oxane

Structural Information

Molecular Formula

C₁₂H₁₃BrO₂

SMILES

C1COCCC1C(=O)C2=CC=C(C=C2)Br

InChI

InChI=1S/C12H13BrO2/c13-11-3-1-9(2-4-11)12(14)10-5-7-15-8-6-10/h1-4,10H,5-8H2

InChIKey

WWVQJNOBZNKTNM-UHFFFAOYSA-N

Compound name

(4-bromophenyl)-(oxan-4-yl)methanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 268.0099 Da
Monoisotopic Mass: 2.6
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]+	269.017176	153.7
[M+Na]+	290.999118	162.0
[M-H]-	267.002624	162.6
[M+NH4]+	286.043723	172.0
[M+K]+	306.973058	152.7
[M+H-H2O]+	251.007160	153.2
[M+HCOO]-	313.008101	170.8
[M+CH3COO]-	327.023751	192.1
[M+Na-2H]-	288.984566	159.5
[M]+	268.00935142	169.2
[M]-	268.01044858	169.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe