CID 164593

4-(trifluoromethyl)mandelic acid

Structural Information

Molecular Formula

C₉H₇F₃O₃

SMILES

C1=CC(=CC=C1C(C(=O)O)O)C(F)(F)F

InChI

InChI=1S/C9H7F3O3/c10-9(11,12)6-3-1-5(2-4-6)7(13)8(14)15/h1-4,7,13H,(H,14,15)

InChIKey

SDGXYUQKJPFLDG-UHFFFAOYSA-N

Compound name

2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 201
Patents: 220.03473 Da
Monoisotopic Mass: 1.5
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]+	221.04201	140.6
[M+Na]+	243.02395	148.3
[M-H]-	219.02745	137.9
[M+NH4]+	238.06855	157.4
[M+K]+	258.99789	145.7
[M+H-H2O]+	203.03199	133.1
[M+HCOO]-	265.03293	156.2
[M+CH3COO]-	279.04858	182.2
[M+Na-2H]-	241.00940	143.6
[M]+	220.03418	135.3
[M]-	220.03528	135.3

Literature stripe

literature stripe

Patent stripe

patents stripe