CID 84803772

1616359-84-2

Structural Information

Molecular Formula

C₈H₆BrClO₂

SMILES

COC1=C(C=C(C(=C1)C=O)Br)Cl

InChI

InChI=1S/C8H6BrClO2/c1-12-8-2-5(4-11)6(9)3-7(8)10/h2-4H,1H3

InChIKey

UMWNOOQXVXJCCP-UHFFFAOYSA-N

Compound name

2-bromo-4-chloro-5-methoxybenzaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 247.92397 Da
Monoisotopic Mass: 2.7
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]+	248.931246	137.3
[M+Na]+	270.913188	152.2
[M-H]-	246.916694	144.5
[M+NH4]+	265.957793	159.9
[M+K]+	286.887128	139.9
[M+H-H2O]+	230.921230	138.9
[M+HCOO]-	292.922171	155.9
[M+CH3COO]-	306.937821	188.9
[M+Na-2H]-	268.898636	144.9
[M]+	247.92342142	160.4
[M]-	247.92451858	160.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe