CID 18996138

135048-93-0

Structural Information

Molecular Formula

C₁₂H₁₅BrO₂

SMILES

COC1(CCOCC1)C2=CC(=CC=C2)Br

InChI

InChI=1S/C12H15BrO2/c1-14-12(5-7-15-8-6-12)10-3-2-4-11(13)9-10/h2-4,9H,5-8H2,1H3

InChIKey

DSBVUPWJEBFYJS-UHFFFAOYSA-N

Compound name

4-(3-bromophenyl)-4-methoxyoxane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 58
Patents: 270.02554 Da
Monoisotopic Mass: 2.5
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]+	271.03282	153.2
[M+Na]+	293.01476	162.4
[M-H]-	269.01826	162.4
[M+NH4]+	288.05936	173.6
[M+K]+	308.98870	153.6
[M+H-H2O]+	253.02280	153.3
[M+HCOO]-	315.02374	171.2
[M+CH3COO]-	329.03939	191.6
[M+Na-2H]-	291.00021	161.2
[M]+	270.02499	170.4
[M]-	270.02609	170.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe