CID 6497072

331-43-1

Structural Information

Molecular Formula

C₁₁H₁₃FO₂

SMILES

CC1=C(C=CC(=C1)CCCC(=O)O)F

InChI

InChI=1S/C11H13FO2/c1-8-7-9(5-6-10(8)12)3-2-4-11(13)14/h5-7H,2-4H2,1H3,(H,13,14)

InChIKey

FULMKQGHCXYECN-UHFFFAOYSA-N

Compound name

4-(4-fluoro-3-methylphenyl)butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 196.08995 Da
Monoisotopic Mass: 2.5
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]+	197.097226	140.6
[M+Na]+	219.079168	148.6
[M-H]-	195.082674	141.8
[M+NH4]+	214.123773	159.7
[M+K]+	235.053108	145.8
[M+H-H2O]+	179.087210	134.3
[M+HCOO]-	241.088151	161.6
[M+CH3COO]-	255.103801	183.7
[M+Na-2H]-	217.064616	144.0
[M]+	196.08940142	140.5
[M]-	196.09049858	140.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe