CID 67888

2,2,2-trifluoroethyl trifluoroacetate

Structural Information

Molecular Formula

C₄H₂F₆O₂

SMILES

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

InChI

InChI=1S/C4H2F6O2/c5-3(6,7)1-12-2(11)4(8,9)10/h1H2

InChIKey

ZKUJOCJJXCPCFS-UHFFFAOYSA-N

Compound name

2,2,2-trifluoroethyl 2,2,2-trifluoroacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1127
Patents: 195.9959 Da
Monoisotopic Mass: 1.9
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]+	197.00318	129.1
[M+Na]+	218.98512	138.5
[M-H]-	194.98862	122.3
[M+NH4]+	214.02972	148.3
[M+K]+	234.95906	137.9
[M+H-H2O]+	178.99316	120.5
[M+HCOO]-	240.99410	143.7
[M+CH3COO]-	255.00975	180.9
[M+Na-2H]-	216.97057	134.0
[M]+	195.99535	122.0
[M]-	195.99645	122.0

Literature stripe

literature stripe

Patent stripe

patents stripe