CID 93396

Methyl 2,2,3-trifluoro-3-oxopropanoate

Structural Information

Molecular Formula

C₄H₃F₃O₃

SMILES

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

InChI

InChI=1S/C4H3F3O3/c1-10-3(9)4(6,7)2(5)8/h1H3

InChIKey

JNUANKSYWLJTDJ-UHFFFAOYSA-N

Compound name

methyl 2,2,3-trifluoro-3-oxopropanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 53
Patents: 156.00343 Da
Monoisotopic Mass: 1.0
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]+	157.01071	122.1
[M+Na]+	178.99265	130.9
[M-H]-	154.99615	119.1
[M+NH4]+	174.03725	142.9
[M+K]+	194.96659	131.4
[M+H-H2O]+	139.00069	115.8
[M+HCOO]-	201.00163	141.0
[M+CH3COO]-	215.01728	174.8
[M+Na-2H]-	176.97810	127.0
[M]+	156.00288	120.0
[M]-	156.00398	120.0

Literature stripe

literature stripe

Patent stripe

patents stripe