CID 2777085

406-93-9

Structural Information

Molecular Formula

C₄H₅F₃O₂

SMILES

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

InChI

InChI=1S/C4H5F3O2/c5-4(6,7)2-1-3(8)9/h1-2H2,(H,8,9)

InChIKey

WTUCTMYLCMVYEX-UHFFFAOYSA-N

Compound name

4,4,4-trifluorobutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2541
Patents: 142.02417 Da
Monoisotopic Mass: 1.2
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]+	143.03145	122.0
[M+Na]+	165.01339	130.3
[M-H]-	141.01689	117.5
[M+NH4]+	160.05799	142.9
[M+K]+	180.98733	129.6
[M+H-H2O]+	125.02143	115.9
[M+HCOO]-	187.02237	140.0
[M+CH3COO]-	201.03802	170.2
[M+Na-2H]-	162.99884	127.4
[M]+	142.02362	117.9
[M]-	142.02472	117.9

Literature stripe

literature stripe

Patent stripe

patents stripe