CID 20112130

897940-14-6

Structural Information

Molecular Formula

C₉H₆F₄O₂

SMILES

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

InChI

InChI=1S/C9H6F4O2/c10-6-3-1-2-5(4-7(14)15)8(6)9(11,12)13/h1-3H,4H2,(H,14,15)

InChIKey

MQDCRGGUZQIVBB-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 222.0304 Da
Monoisotopic Mass: 2.4
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]+	223.03768	139.5
[M+Na]+	245.01962	149.0
[M-H]-	221.02312	137.2
[M+NH4]+	240.06422	157.4
[M+K]+	260.99356	145.8
[M+H-H2O]+	205.02766	131.2
[M+HCOO]-	267.02860	156.3
[M+CH3COO]-	281.04425	185.8
[M+Na-2H]-	243.00507	143.0
[M]+	222.02985	134.4
[M]-	222.03095	134.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe