CID 52991940

78185-92-9

Structural Information

Molecular Formula

C₇H₉F₆NO₂

SMILES

CCOC(=O)C(C(C(F)(F)F)C(F)(F)F)N

InChI

InChI=1S/C7H9F6NO2/c1-2-16-5(15)3(14)4(6(8,9)10)7(11,12)13/h3-4H,2,14H2,1H3

InChIKey

PGOSQXOLEQZPBM-UHFFFAOYSA-N

Compound name

ethyl 2-amino-4,4,4-trifluoro-3-(trifluoromethyl)butanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 253.05374 Da
Monoisotopic Mass: 2.1
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]+	254.06102	146.9
[M+Na]+	276.04296	153.7
[M-H]-	252.04646	139.1
[M+NH4]+	271.08756	163.0
[M+K]+	292.01690	153.0
[M+H-H2O]+	236.05100	137.4
[M+HCOO]-	298.05194	159.0
[M+CH3COO]-	312.06759	195.6
[M+Na-2H]-	274.02841	147.0
[M]+	253.05319	137.7
[M]-	253.05429	137.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe