CID 4047226

Dimethyl 5-fluoroisophthalate

Structural Information

Molecular Formula

C₁₀H₉FO₄

SMILES

COC(=O)C1=CC(=CC(=C1)F)C(=O)OC

InChI

InChI=1S/C10H9FO4/c1-14-9(12)6-3-7(10(13)15-2)5-8(11)4-6/h3-5H,1-2H3

InChIKey

XEOLLJWHFPBAMQ-UHFFFAOYSA-N

Compound name

dimethyl 5-fluorobenzene-1,3-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 85
Patents: 212.0485 Da
Monoisotopic Mass: 1.7
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]+	213.05578	139.9
[M+Na]+	235.03772	148.8
[M-H]-	211.04122	142.9
[M+NH4]+	230.08232	158.9
[M+K]+	251.01166	148.3
[M+H-H2O]+	195.04576	133.3
[M+HCOO]-	257.04670	162.5
[M+CH3COO]-	271.06235	186.1
[M+Na-2H]-	233.02317	143.3
[M]+	212.04795	142.8
[M]-	212.04905	142.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe