CID 53445120

1389315-01-8

Structural Information

Molecular Formula

C₉H₁₄F₂O₂

SMILES

CCC1(CCC(CC1)(F)F)C(=O)O

InChI

InChI=1S/C9H14F2O2/c1-2-8(7(12)13)3-5-9(10,11)6-4-8/h2-6H2,1H3,(H,12,13)

InChIKey

YBAXHQHIEFEKIF-UHFFFAOYSA-N

Compound name

1-ethyl-4,4-difluorocyclohexane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 192.09619 Da
Monoisotopic Mass: 2.3
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	139.0
[M+Na]+	215.085408	145.8
[M-H]-	191.088914	138.5
[M+NH4]+	210.130013	161.6
[M+K]+	231.059348	144.3
[M+H-H2O]+	175.093450	133.8
[M+HCOO]-	237.094391	155.2
[M+CH3COO]-	251.110041	179.7
[M+Na-2H]-	213.070856	143.0
[M]+	192.09564142	133.0
[M]-	192.09673858	133.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe