CID 45073629

3,5-difluoro-4-formylbenzoic acid

Structural Information

Molecular Formula

C₈H₄F₂O₃

SMILES

C1=C(C=C(C(=C1F)C=O)F)C(=O)O

InChI

InChI=1S/C8H4F2O3/c9-6-1-4(8(12)13)2-7(10)5(6)3-11/h1-3H,(H,12,13)

InChIKey

FRAXEZGWRAVEIK-UHFFFAOYSA-N

Compound name

3,5-difluoro-4-formylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 79
Patents: 186.01285 Da
Monoisotopic Mass: 1.1
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]+	187.02013	137.6
[M+Na]+	209.00207	148.4
[M+NH4]+	204.04667	143.4
[M+K]+	224.97601	143.7
[M-H]-	185.00557	135.3
[M+Na-2H]-	206.98752	141.5
[M]+	186.01230	138.1
[M]-	186.01340	138.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe