CID 9673

Methyl 3,3,3-trifluoro-2-(trifluoromethyl)propanoate

Structural Information

Molecular Formula

C₅H₄F₆O₂

SMILES

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

InChI

InChI=1S/C5H4F6O2/c1-13-3(12)2(4(6,7)8)5(9,10)11/h2H,1H3

InChIKey

JGGBVFLRNNDHCM-UHFFFAOYSA-N

Compound name

methyl 3,3,3-trifluoro-2-(trifluoromethyl)propanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 247
Patents: 210.01155 Da
Monoisotopic Mass: 2.3
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]+	211.01883	133.2
[M+Na]+	233.00077	142.0
[M-H]-	209.00427	126.4
[M+NH4]+	228.04537	151.8
[M+K]+	248.97471	141.6
[M+H-H2O]+	193.00881	124.6
[M+HCOO]-	255.00975	146.6
[M+CH3COO]-	269.02540	184.7
[M+Na-2H]-	230.98622	136.4
[M]+	210.01100	125.9
[M]-	210.01210	125.9

Literature stripe

literature stripe

Patent stripe

patents stripe