CID 86613168

Schembl4950948

Structural Information

Molecular Formula

C₈H₅BrF₂O₂

SMILES

COC1=C(C(=C(C=C1F)Br)C=O)F

InChI

InChI=1S/C8H5BrF2O2/c1-13-8-6(10)2-5(9)4(3-12)7(8)11/h2-3H,1H3

InChIKey

AQVSGQVOLJDRTE-UHFFFAOYSA-N

Compound name

6-bromo-2,4-difluoro-3-methoxybenzaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 249.9441 Da
Monoisotopic Mass: 2.2
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]+	250.95138	148.8
[M+Na]+	272.93332	152.0
[M+NH4]+	267.97792	152.3
[M+K]+	288.90726	151.5
[M-H]-	248.93682	146.7
[M+Na-2H]-	270.91877	150.5
[M]+	249.94355	147.4
[M]-	249.94465	147.4

Literature stripe

literature stripe

Patent stripe

patents stripe