CID 25189388

2-bromo-5-fluorobenzaldehyde dimethyl acetal

Structural Information

Molecular Formula

C₉H₁₀BrFO₂

SMILES

COC(C1=C(C=CC(=C1)F)Br)OC

InChI

InChI=1S/C9H10BrFO2/c1-12-9(13-2)7-5-6(11)3-4-8(7)10/h3-5,9H,1-2H3

InChIKey

QXKYDQAKIKTAMF-UHFFFAOYSA-N

Compound name

1-bromo-2-(dimethoxymethyl)-4-fluorobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 74
Patents: 247.98482 Da
Monoisotopic Mass: 2.3
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]+	248.992096	144.2
[M+Na]+	270.974038	156.2
[M-H]-	246.977544	149.6
[M+NH4]+	266.018643	165.5
[M+K]+	286.947978	146.2
[M+H-H2O]+	230.982080	143.6
[M+HCOO]-	292.983021	164.6
[M+CH3COO]-	306.998671	191.2
[M+Na-2H]-	268.959486	150.1
[M]+	247.98427142	164.4
[M]-	247.98536858	164.4

Literature stripe

literature stripe

Patent stripe

patents stripe