CID 81446521

Methyl 4,5-dichloro-2-iodobenzoate

Structural Information

Molecular Formula

C₈H₅Cl₂IO₂

SMILES

COC(=O)C1=CC(=C(C=C1I)Cl)Cl

InChI

InChI=1S/C8H5Cl2IO2/c1-13-8(12)4-2-5(9)6(10)3-7(4)11/h2-3H,1H3

InChIKey

SFNSUNDQIIPEGP-UHFFFAOYSA-N

Compound name

methyl 4,5-dichloro-2-iodobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 329.87112 Da
Monoisotopic Mass: 3.7
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]+	330.878396	143.4
[M+Na]+	352.860338	147.8
[M-H]-	328.863844	140.5
[M+NH4]+	347.904943	158.8
[M+K]+	368.834278	149.3
[M+H-H2O]+	312.868380	136.6
[M+HCOO]-	374.869321	153.7
[M+CH3COO]-	388.884971	194.6
[M+Na-2H]-	350.845786	136.0
[M]+	329.87057142	146.0
[M]-	329.87166858	146.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.