CID 228896

Ethyl 3-methyl-4,4,4-trifluorobutanoate

Structural Information

Molecular Formula

C₇H₁₁F₃O₂

SMILES

CCOC(=O)CC(C)C(F)(F)F

InChI

InChI=1S/C7H11F3O2/c1-3-12-6(11)4-5(2)7(8,9)10/h5H,3-4H2,1-2H3

InChIKey

SRVTXLPAWBTQSA-UHFFFAOYSA-N

Compound name

ethyl 4,4,4-trifluoro-3-methylbutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 509
Patents: 184.07112 Da
Monoisotopic Mass: 2.3
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]+	185.078396	135.6
[M+Na]+	207.060338	142.9
[M-H]-	183.063844	132.1
[M+NH4]+	202.104943	155.5
[M+K]+	223.034278	142.9
[M+H-H2O]+	167.068380	128.8
[M+HCOO]-	229.069321	153.1
[M+CH3COO]-	243.084971	182.2
[M+Na-2H]-	205.045786	138.6
[M]+	184.07057142	133.7
[M]-	184.07166858	133.7

Literature stripe

literature stripe

Patent stripe

patents stripe