CID 136244

400-52-2

Structural Information

Molecular Formula

C₆H₉F₃O₂

SMILES

CC(C)(C)OC(=O)C(F)(F)F

InChI

InChI=1S/C6H9F3O2/c1-5(2,3)11-4(10)6(7,8)9/h1-3H3

InChIKey

UQJLSMYQBOJUGG-UHFFFAOYSA-N

Compound name

tert-butyl 2,2,2-trifluoroacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 519
Patents: 170.05547 Da
Monoisotopic Mass: 2.2
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]+	171.062746	130.0
[M+Na]+	193.044688	138.6
[M-H]-	169.048194	127.1
[M+NH4]+	188.089293	150.9
[M+K]+	209.018628	138.8
[M+H-H2O]+	153.052730	124.2
[M+HCOO]-	215.053671	147.4
[M+CH3COO]-	229.069321	178.1
[M+Na-2H]-	191.030136	135.8
[M]+	170.05492142	127.9
[M]-	170.05601858	127.9

Literature stripe

literature stripe

Patent stripe

patents stripe