CID 46737496

900027-15-8

Structural Information

Molecular Formula

C₁₀H₈ClF₃O₂

SMILES

C1=CC(=C(C=C1CCC(=O)O)C(F)(F)F)Cl

InChI

InChI=1S/C10H8ClF3O2/c11-8-3-1-6(2-4-9(15)16)5-7(8)10(12,13)14/h1,3,5H,2,4H2,(H,15,16)

InChIKey

AZZBPLHKSLMVJM-UHFFFAOYSA-N

Compound name

3-[4-chloro-3-(trifluoromethyl)phenyl]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 252.0165 Da
Monoisotopic Mass: 3.2
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]+	253.02378	152.2
[M+Na]+	275.00572	161.5
[M+NH4]+	270.05032	157.3
[M+K]+	290.97966	156.6
[M-H]-	251.00922	148.3
[M+Na-2H]-	272.99117	155.4
[M]+	252.01595	152.4
[M]-	252.01705	152.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe