CID 13574667

89203-80-5

Structural Information

Molecular Formula

C₁₈H₂₄F₂O₂

SMILES

CCCCCC1CCC(CC1)C(=O)OC2=C(C=C(C=C2)F)F

InChI

InChI=1S/C18H24F2O2/c1-2-3-4-5-13-6-8-14(9-7-13)18(21)22-17-11-10-15(19)12-16(17)20/h10-14H,2-9H2,1H3

InChIKey

OTFFFXXVEOHAEI-UHFFFAOYSA-N

Compound name

(2,4-difluorophenyl) 4-pentylcyclohexane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 310.17444 Da
Monoisotopic Mass: 6.4
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]+	311.181716	174.0
[M+Na]+	333.163658	178.7
[M-H]-	309.167164	176.8
[M+NH4]+	328.208263	188.6
[M+K]+	349.137598	174.5
[M+H-H2O]+	293.171700	164.4
[M+HCOO]-	355.172641	190.1
[M+CH3COO]-	369.188291	207.3
[M+Na-2H]-	331.149106	172.2
[M]+	310.17389142	170.5
[M]-	310.17498858	170.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe