CID 2777972

3,3,3-trifluoropropionic acid

Structural Information

Molecular Formula

C₃H₃F₃O₂

SMILES

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

InChI

InChI=1S/C3H3F3O2/c4-3(5,6)1-2(7)8/h1H2,(H,7,8)

InChIKey

KSNKQSPJFRQSEI-UHFFFAOYSA-N

Compound name

3,3,3-trifluoropropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 5794
Patents: 128.00851 Da
Monoisotopic Mass: 0.8
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]+	129.01579	117.3
[M+Na]+	150.99773	126.0
[M-H]-	127.00123	112.9
[M+NH4]+	146.04233	138.6
[M+K]+	166.97167	125.5
[M+H-H2O]+	111.00577	111.4
[M+HCOO]-	173.00671	135.5
[M+CH3COO]-	187.02236	167.2
[M+Na-2H]-	148.98318	123.2
[M]+	128.00796	112.7
[M]-	128.00906	112.7

Literature stripe

literature stripe

Patent stripe

patents stripe