CID 21016272

2-(4,4-difluorocyclohexyl)propanoic acid

Structural Information

Molecular Formula

C₉H₁₄F₂O₂

SMILES

CC(C1CCC(CC1)(F)F)C(=O)O

InChI

InChI=1S/C9H14F2O2/c1-6(8(12)13)7-2-4-9(10,11)5-3-7/h6-7H,2-5H2,1H3,(H,12,13)

InChIKey

USXTVXJALWOBMF-UHFFFAOYSA-N

Compound name

2-(4,4-difluorocyclohexyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 192.09619 Da
Monoisotopic Mass: 2.4
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]+	193.10347	145.0
[M+Na]+	215.08541	152.4
[M+NH4]+	210.13001	152.5
[M+K]+	231.05935	146.4
[M-H]-	191.08891	142.4
[M+Na-2H]-	213.07086	148.1
[M]+	192.09564	145.0
[M]-	192.09674	145.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe