CID 119094832

945612-58-8

Structural Information

Molecular Formula

C₁₂H₁₅BrO₃

SMILES

CC(C)OC1=C(C=CC(=C1)C(=O)CBr)OC

InChI

InChI=1S/C12H15BrO3/c1-8(2)16-12-6-9(10(14)7-13)4-5-11(12)15-3/h4-6,8H,7H2,1-3H3

InChIKey

QQXPFRSHZAMRFR-UHFFFAOYSA-N

Compound name

2-bromo-1-(4-methoxy-3-propan-2-yloxyphenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 286.02045 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]+	287.02773	155.5
[M+Na]+	309.00967	166.1
[M-H]-	285.01317	161.7
[M+NH4]+	304.05427	175.1
[M+K]+	324.98361	156.2
[M+H-H2O]+	269.01771	155.0
[M+HCOO]-	331.01865	175.3
[M+CH3COO]-	345.03430	198.9
[M+Na-2H]-	306.99512	159.3
[M]+	286.01990	177.8
[M]-	286.02100	177.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe