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

2
Annotation Hits: 0
References: 2597
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]+	143.031446	122.0
[M+Na]+	165.013388	130.3
[M-H]-	141.016894	117.5
[M+NH4]+	160.057993	142.9
[M+K]+	180.987328	129.6
[M+H-H2O]+	125.021430	115.9
[M+HCOO]-	187.022371	140.0
[M+CH3COO]-	201.038021	170.2
[M+Na-2H]-	162.998836	127.4
[M]+	142.02362142	117.9
[M]-	142.02471858	117.9

Literature stripe

literature stripe

Patent stripe

patents stripe