CID 46737562

3-(2-fluoro-4-methylphenyl)propionic acid

Structural Information

Molecular Formula

C₁₀H₁₁FO₂

SMILES

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

InChI

InChI=1S/C10H11FO2/c1-7-2-3-8(9(11)6-7)4-5-10(12)13/h2-3,6H,4-5H2,1H3,(H,12,13)

InChIKey

HQOAGAGIHCHXLP-UHFFFAOYSA-N

Compound name

3-(2-fluoro-4-methylphenyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 182.07431 Da
Monoisotopic Mass: 2.1
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]+	183.08159	135.8
[M+Na]+	205.06353	144.3
[M-H]-	181.06703	137.3
[M+NH4]+	200.10813	155.5
[M+K]+	221.03747	141.8
[M+H-H2O]+	165.07157	129.7
[M+HCOO]-	227.07251	157.2
[M+CH3COO]-	241.08816	180.7
[M+Na-2H]-	203.04898	139.9
[M]+	182.07376	135.4
[M]-	182.07486	135.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe