CID 86067374

863655-02-1

Structural Information

Molecular Formula

C₁₂H₁₃BrO₂

SMILES

C1CC1COC2=CC=CC(=C2)C(=O)CBr

InChI

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

InChIKey

MFMDFEPMAABNLC-UHFFFAOYSA-N

Compound name

2-bromo-1-[3-(cyclopropylmethoxy)phenyl]ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 268.0099 Da
Monoisotopic Mass: 3.1
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]+	269.01718	152.0
[M+Na]+	290.99912	164.0
[M-H]-	267.00262	161.7
[M+NH4]+	286.04372	167.7
[M+K]+	306.97306	152.8
[M+H-H2O]+	251.00716	151.1
[M+HCOO]-	313.00810	173.3
[M+CH3COO]-	327.02375	196.5
[M+Na-2H]-	288.98457	158.1
[M]+	268.00935	173.5
[M]-	268.01045	173.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe