CID 67695

3-(trifluoromethyl)phenylacetic acid

Structural Information

Molecular Formula

C₉H₇F₃O₂

SMILES

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

InChI

InChI=1S/C9H7F3O2/c10-9(11,12)7-3-1-2-6(4-7)5-8(13)14/h1-4H,5H2,(H,13,14)

InChIKey

BLXXCCIBGGBDHI-UHFFFAOYSA-N

Compound name

2-[3-(trifluoromethyl)phenyl]acetic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 1876
Patents: 204.03981 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]+	205.04709	145.8
[M+Na]+	227.02903	154.4
[M+NH4]+	222.07363	150.9
[M+K]+	243.00297	150.0
[M-H]-	203.03253	141.9
[M+Na-2H]-	225.01448	149.2
[M]+	204.03926	145.6
[M]-	204.04036	145.6

Literature stripe

literature stripe

Patent stripe

patents stripe