CID 58484707

Methyl 4-bromo-2-iodobenzoate

Structural Information

Molecular Formula

C₈H₆BrIO₂

SMILES

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

InChI

InChI=1S/C8H6BrIO2/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4H,1H3

InChIKey

VAYKANWZAJRNOM-UHFFFAOYSA-N

Compound name

methyl 4-bromo-2-iodobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 252
Patents: 339.8596 Da
Monoisotopic Mass: 3.4
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]+	340.86688	148.0
[M+Na]+	362.84882	145.7
[M+NH4]+	357.89342	149.2
[M+K]+	378.82276	148.3
[M-H]-	338.85232	143.0
[M+Na-2H]-	360.83427	140.7
[M]+	339.85905	144.2
[M]-	339.86015	144.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe