CID 84023572

1393105-30-0

Structural Information

Molecular Formula

C₉H₁₄F₂O₂

SMILES

C1CC(CCC1CCC(=O)O)(F)F

InChI

InChI=1S/C9H14F2O2/c10-9(11)5-3-7(4-6-9)1-2-8(12)13/h7H,1-6H2,(H,12,13)

InChIKey

BIBNLQXOPGKETJ-UHFFFAOYSA-N

Compound name

3-(4,4-difluorocyclohexyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 42
Patents: 192.09619 Da
Monoisotopic Mass: 2.2
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]+	193.103466	140.2
[M+Na]+	215.085408	146.0
[M-H]-	191.088914	139.2
[M+NH4]+	210.130013	160.7
[M+K]+	231.059348	144.1
[M+H-H2O]+	175.093450	134.0
[M+HCOO]-	237.094391	156.3
[M+CH3COO]-	251.110041	179.9
[M+Na-2H]-	213.070856	142.9
[M]+	192.09564142	133.7
[M]-	192.09673858	133.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe