CID 2782349

Ethyl 3,3,3-trifluoropropanoate

Structural Information

Molecular Formula

C₅H₇F₃O₂

SMILES

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

InChI

InChI=1S/C5H7F3O2/c1-2-10-4(9)3-5(6,7)8/h2-3H2,1H3

InChIKey

FMDMKDPUFQNVSH-UHFFFAOYSA-N

Compound name

ethyl 3,3,3-trifluoropropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 614
Patents: 156.03981 Da
Monoisotopic Mass: 1.5
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]+	157.04709	136.1
[M+Na]+	179.02903	143.0
[M+NH4]+	174.07363	140.9
[M+K]+	195.00297	139.2
[M-H]-	155.03253	130.1
[M+Na-2H]-	177.01448	137.2
[M]+	156.03926	134.9
[M]-	156.04036	134.9

Literature stripe

literature stripe

Patent stripe

patents stripe