CID 59805922

Schembl14074128

Structural Information

Molecular Formula

C₇H₄BrIO₂

SMILES

C1=C(C=C(C(=C1C=O)O)Br)I

InChI

InChI=1S/C7H4BrIO2/c8-6-2-5(9)1-4(3-10)7(6)11/h1-3,11H

InChIKey

YMSFJUYRZGLRGF-UHFFFAOYSA-N

Compound name

3-bromo-2-hydroxy-5-iodobenzaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 325.84393 Da
Monoisotopic Mass: 2.9
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]+	326.85121	144.1
[M+Na]+	348.83315	150.4
[M-H]-	324.83665	143.2
[M+NH4]+	343.87775	161.1
[M+K]+	364.80709	145.2
[M+H-H2O]+	308.84119	141.0
[M+HCOO]-	370.84213	160.6
[M+CH3COO]-	384.85778	190.8
[M+Na-2H]-	346.81860	139.7
[M]+	325.84338	159.6
[M]-	325.84448	159.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe