CID 7183000

6890-83-1

Structural Information

Molecular Formula

C₉H₆F₃NO₃

SMILES

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

InChI

InChI=1S/C9H6F3NO3/c10-9(11,12)5-2-1-3-6(4-5)13-7(14)8(15)16/h1-4H,(H,13,14)(H,15,16)

InChIKey

OJNUJHKAPNSODC-UHFFFAOYSA-N

Compound name

2-oxo-2-[3-(trifluoromethyl)anilino]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 233.02998 Da
Monoisotopic Mass: 2.5
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]+	234.03726	143.4
[M+Na]+	256.01920	151.1
[M-H]-	232.02270	142.1
[M+NH4]+	251.06380	160.1
[M+K]+	271.99314	148.8
[M+H-H2O]+	216.02724	135.3
[M+HCOO]-	278.02818	161.8
[M+CH3COO]-	292.04383	187.4
[M+Na-2H]-	254.00465	147.2
[M]+	233.02943	138.3
[M]-	233.03053	138.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe