CID 79018208

Methyl 3-fluoro-5-iodobenzoate

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C8H6FIO2/c1-12-8(11)5-2-6(9)4-7(10)3-5/h2-4H,1H3

InChIKey

BGSHMIKKQYYGHN-UHFFFAOYSA-N

Compound name

methyl 3-fluoro-5-iodobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 39
Patents: 279.93967 Da
Monoisotopic Mass: 2.5
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]+	280.94695	139.6
[M+Na]+	302.92889	141.9
[M-H]-	278.93239	135.6
[M+NH4]+	297.97349	155.3
[M+K]+	318.90283	146.3
[M+H-H2O]+	262.93693	129.8
[M+HCOO]-	324.93787	157.7
[M+CH3COO]-	338.95352	188.1
[M+Na-2H]-	300.91434	132.7
[M]+	279.93912	137.7
[M]-	279.94022	137.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.