CID 20540244

80912-51-2

Structural Information

Molecular Formula

C₁₄H₁₅FO₃

SMILES

COC(=O)C1(CCC(=O)CC1)C2=CC=C(C=C2)F

InChI

InChI=1S/C14H15FO3/c1-18-13(17)14(8-6-12(16)7-9-14)10-2-4-11(15)5-3-10/h2-5H,6-9H2,1H3

InChIKey

NCQFIBJQOZPYOI-UHFFFAOYSA-N

Compound name

methyl 1-(4-fluorophenyl)-4-oxocyclohexane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 250.10052 Da
Monoisotopic Mass: 1.8
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]+	251.10780	154.2
[M+Na]+	273.08974	160.9
[M-H]-	249.09324	159.3
[M+NH4]+	268.13434	173.0
[M+K]+	289.06368	158.5
[M+H-H2O]+	233.09778	146.8
[M+HCOO]-	295.09872	173.3
[M+CH3COO]-	309.11437	192.2
[M+Na-2H]-	271.07519	157.2
[M]+	250.09997	151.2
[M]-	250.10107	151.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe