CID 689031

147220-80-2

Structural Information

Molecular Formula

C₁₄H₁₁BrO₄

SMILES

C1=CC(=CC=C1CC(=O)C2=C(C=C(C=C2O)O)O)Br

InChI

InChI=1S/C14H11BrO4/c15-9-3-1-8(2-4-9)5-11(17)14-12(18)6-10(16)7-13(14)19/h1-4,6-7,16,18-19H,5H2

InChIKey

ZHFHYNNYPFXGEC-UHFFFAOYSA-N

Compound name

2-(4-bromophenyl)-1-(2,4,6-trihydroxyphenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 321.98407 Da
Monoisotopic Mass: 3.4
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]+	322.991346	162.6
[M+Na]+	344.973288	173.4
[M-H]-	320.976794	168.5
[M+NH4]+	340.017893	178.7
[M+K]+	360.947228	161.1
[M+H-H2O]+	304.981330	161.9
[M+HCOO]-	366.982271	179.8
[M+CH3COO]-	380.997921	197.3
[M+Na-2H]-	342.958736	166.0
[M]+	321.98352142	180.5
[M]-	321.98461858	180.5

Literature stripe

literature stripe

Patent stripe

patents stripe