CID 66582972

1360568-90-6

Structural Information

Molecular Formula

C₉H₁₄F₂O₂

SMILES

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

InChI

InChI=1S/C9H14F2O2/c1-8(7(12)13-2)3-5-9(10,11)6-4-8/h3-6H2,1-2H3

InChIKey

AKSHOCABCYYRSX-UHFFFAOYSA-N

Compound name

methyl 4,4-difluoro-1-methylcyclohexane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
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	138.1
[M+Na]+	215.085408	145.4
[M-H]-	191.088914	139.1
[M+NH4]+	210.130013	161.5
[M+K]+	231.059348	144.8
[M+H-H2O]+	175.093450	132.7
[M+HCOO]-	237.094391	155.8
[M+CH3COO]-	251.110041	181.7
[M+Na-2H]-	213.070856	142.7
[M]+	192.09564142	133.9
[M]-	192.09673858	133.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe