CID 105440371

3-cyano-4,5-difluorobenzoic acid

Structural Information

Molecular Formula

C₈H₃F₂NO₂

SMILES

C1=C(C=C(C(=C1C#N)F)F)C(=O)O

InChI

InChI=1S/C8H3F2NO2/c9-6-2-4(8(12)13)1-5(3-11)7(6)10/h1-2H,(H,12,13)

InChIKey

LYBGNNDGFBROJY-UHFFFAOYSA-N

Compound name

3-cyano-4,5-difluorobenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 183.01318 Da
Monoisotopic Mass: 1.4
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]+	184.02046	137.4
[M+Na]+	206.00240	148.4
[M+NH4]+	201.04700	140.4
[M+K]+	221.97634	140.0
[M-H]-	182.00590	128.3
[M+Na-2H]-	203.98785	139.3
[M]+	183.01263	135.4
[M]-	183.01373	135.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe