CID 2769396

2-acetyl-3,6-difluorobenzoic acid

Structural Information

Molecular Formula

C₉H₆F₂O₃

SMILES

CC(=O)C1=C(C=CC(=C1C(=O)O)F)F

InChI

InChI=1S/C9H6F2O3/c1-4(12)7-5(10)2-3-6(11)8(7)9(13)14/h2-3H,1H3,(H,13,14)

InChIKey

IHGWIRJWNPNDTJ-UHFFFAOYSA-N

Compound name

2-acetyl-3,6-difluorobenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 200.0285 Da
Monoisotopic Mass: 1.3
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]+	201.03578	142.1
[M+Na]+	223.01772	152.3
[M+NH4]+	218.06232	147.6
[M+K]+	238.99166	148.2
[M-H]-	199.02122	139.5
[M+Na-2H]-	221.00317	145.4
[M]+	200.02795	142.4
[M]-	200.02905	142.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe