CID 11150315

102293-80-1

Structural Information

Molecular Formula

C₁₂H₁₃BrO₃

SMILES

CC1(OCC2=C(O1)C=CC(=C2)C(=O)CBr)C

InChI

InChI=1S/C12H13BrO3/c1-12(2)15-7-9-5-8(10(14)6-13)3-4-11(9)16-12/h3-5H,6-7H2,1-2H3

InChIKey

SJYXUPGLQCUYJS-UHFFFAOYSA-N

Compound name

2-bromo-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 256
Patents: 284.00482 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]+	285.012096	154.8
[M+Na]+	306.994038	165.9
[M-H]-	282.997544	163.1
[M+NH4]+	302.038643	174.8
[M+K]+	322.967978	158.1
[M+H-H2O]+	267.002080	155.4
[M+HCOO]-	329.003021	171.0
[M+CH3COO]-	343.018671	196.2
[M+Na-2H]-	304.979486	163.5
[M]+	284.00427142	175.7
[M]-	284.00536858	175.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe