CID 3613951

18071-51-7

Structural Information

Molecular Formula

C₈H₆BrIO₃

SMILES

COC(=O)C1=C(C(=CC(=C1)Br)I)O

InChI

InChI=1S/C8H6BrIO3/c1-13-8(12)5-2-4(9)3-6(10)7(5)11/h2-3,11H,1H3

InChIKey

VSSVFOUMITYFEN-UHFFFAOYSA-N

Compound name

methyl 5-bromo-2-hydroxy-3-iodobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 47
Patents: 355.8545 Da
Monoisotopic Mass: 4.0
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]+	356.86178	153.3
[M+Na]+	378.84372	150.3
[M+NH4]+	373.88832	153.6
[M+K]+	394.81766	153.7
[M-H]-	354.84722	147.4
[M+Na-2H]-	376.82917	144.6
[M]+	355.85395	149.1
[M]-	355.85505	149.1

Literature stripe

literature stripe

Patent stripe

patents stripe