CID 210947

Frolon

Structural Information

Molecular Formula

C₁₄H₁₄Br₂O₃

SMILES

CCCCOC1=CC=C(C=C1)C2C(=C(C(=O)O2)Br)Br

InChI

InChI=1S/C14H14Br2O3/c1-2-3-8-18-10-6-4-9(5-7-10)13-11(15)12(16)14(17)19-13/h4-7,13H,2-3,8H2,1H3

InChIKey

CLGNSHMVZBJLJV-UHFFFAOYSA-N

Compound name

3,4-dibromo-2-(4-butoxyphenyl)-2H-furan-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 59
Patents: 387.93097 Da
Monoisotopic Mass: 4.4
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]+	388.938246	167.0
[M+Na]+	410.920188	177.8
[M-H]-	386.923694	176.7
[M+NH4]+	405.964793	183.9
[M+K]+	426.894128	163.7
[M+H-H2O]+	370.928230	174.6
[M+HCOO]-	432.929171	182.6
[M+CH3COO]-	446.944821	215.5
[M+Na-2H]-	408.905636	170.4
[M]+	387.93042142	204.0
[M]-	387.93151858	204.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe