CID 75532025

Methyl 4-(3,4-difluorophenyl)butanoate

Structural Information

Molecular Formula

C₁₁H₁₂F₂O₂

SMILES

COC(=O)CCCC1=CC(=C(C=C1)F)F

InChI

InChI=1S/C11H12F2O2/c1-15-11(14)4-2-3-8-5-6-9(12)10(13)7-8/h5-7H,2-4H2,1H3

InChIKey

GFWJDTVBFRUUOA-UHFFFAOYSA-N

Compound name

methyl 4-(3,4-difluorophenyl)butanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 214.08054 Da
Monoisotopic Mass: 2.6
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]+	215.08782	143.0
[M+Na]+	237.06976	151.6
[M-H]-	213.07326	144.2
[M+NH4]+	232.11436	162.0
[M+K]+	253.04370	149.3
[M+H-H2O]+	197.07780	135.4
[M+HCOO]-	259.07874	164.5
[M+CH3COO]-	273.09439	188.4
[M+Na-2H]-	235.05521	146.3
[M]+	214.07999	143.6
[M]-	214.08109	143.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe