CID 24721134

Methyl 3-chloro-5-iodobenzoate

Structural Information

Molecular Formula

C₈H₆ClIO₂

SMILES

COC(=O)C1=CC(=CC(=C1)I)Cl

InChI

InChI=1S/C8H6ClIO2/c1-12-8(11)5-2-6(9)4-7(10)3-5/h2-4H,1H3

InChIKey

ZDSIXLJPASGHDW-UHFFFAOYSA-N

Compound name

methyl 3-chloro-5-iodobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 114
Patents: 295.9101 Da
Monoisotopic Mass: 3.1
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]+	296.91738	143.4
[M+Na]+	318.89932	149.8
[M+NH4]+	313.94392	147.9
[M+K]+	334.87326	146.6
[M-H]-	294.90282	139.1
[M+Na-2H]-	316.88477	137.8
[M]+	295.90955	142.3
[M]-	295.91065	142.3

Literature stripe

literature stripe

Patent stripe

patents stripe