CID 84660409

4-(2,2-difluoroethyl)benzoicacid

Structural Information

Molecular Formula

C₉H₈F₂O₂

SMILES

C1=CC(=CC=C1CC(F)F)C(=O)O

InChI

InChI=1S/C9H8F2O2/c10-8(11)5-6-1-3-7(4-2-6)9(12)13/h1-4,8H,5H2,(H,12,13)

InChIKey

XEHQUNBCBNYSRA-UHFFFAOYSA-N

Compound name

4-(2,2-difluoroethyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 186.04924 Da
Monoisotopic Mass: 3.2
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]+	187.05652	139.5
[M+Na]+	209.03846	149.4
[M+NH4]+	204.08306	145.8
[M+K]+	225.01240	144.5
[M-H]-	185.04196	137.5
[M+Na-2H]-	207.02391	143.8
[M]+	186.04869	140.0
[M]-	186.04979	140.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe