CID 9893

Methyl trifluoroacetate

Structural Information

Molecular Formula

C₃H₃F₃O₂

SMILES

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

InChI

InChI=1S/C3H3F3O2/c1-8-2(7)3(4,5)6/h1H3

InChIKey

VMVNZNXAVJHNDJ-UHFFFAOYSA-N

Compound name

methyl 2,2,2-trifluoroacetate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 13
References: 5450
Patents: 128.00851 Da
Monoisotopic Mass: 0.6
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	116.6
[M+Na]+	150.99773	125.8
[M-H]-	127.00123	113.7
[M+NH4]+	146.04233	138.8
[M+K]+	166.97167	126.4
[M+H-H2O]+	111.00577	110.5
[M+HCOO]-	173.00671	136.4
[M+CH3COO]-	187.02236	169.3
[M+Na-2H]-	148.98318	123.1
[M]+	128.00796	113.9
[M]-	128.00906	113.9

Literature stripe

literature stripe

Patent stripe

patents stripe