CID 131383958

2092225-00-6

Structural Information

Molecular Formula

C₁₀H₁₁BrO₂

SMILES

CC1(CCC2=C(C1=O)C=C(O2)Br)C

InChI

InChI=1S/C10H11BrO2/c1-10(2)4-3-7-6(9(10)12)5-8(11)13-7/h5H,3-4H2,1-2H3

InChIKey

VHGMPIAHCWBUBY-UHFFFAOYSA-N

Compound name

2-bromo-5,5-dimethyl-6,7-dihydro-1-benzofuran-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 241.99425 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]+	243.001526	144.6
[M+Na]+	264.983468	158.0
[M-H]-	240.986974	153.0
[M+NH4]+	260.028073	169.8
[M+K]+	280.957408	148.5
[M+H-H2O]+	224.991510	146.7
[M+HCOO]-	286.992451	164.0
[M+CH3COO]-	301.008101	188.7
[M+Na-2H]-	262.968916	151.9
[M]+	241.99370142	164.5
[M]-	241.99479858	164.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.