CID 78987

N-butyl trifluoroacetate

Structural Information

Molecular Formula

C₆H₉F₃O₂

SMILES

CCCCOC(=O)C(F)(F)F

InChI

InChI=1S/C6H9F3O2/c1-2-3-4-11-5(10)6(7,8)9/h2-4H2,1H3

InChIKey

CLDYDTBRUJPBGU-UHFFFAOYSA-N

Compound name

butyl 2,2,2-trifluoroacetate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 1465
Patents: 170.05547 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]+	171.06275	131.0
[M+Na]+	193.04469	139.0
[M-H]-	169.04819	127.6
[M+NH4]+	188.08929	151.6
[M+K]+	209.01863	138.8
[M+H-H2O]+	153.05273	124.4
[M+HCOO]-	215.05367	149.9
[M+CH3COO]-	229.06932	178.3
[M+Na-2H]-	191.03014	135.9
[M]+	170.05492	129.5
[M]-	170.05602	129.5

Literature stripe

literature stripe

Patent stripe

patents stripe