CID 2734931

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

Structural Information

Molecular Formula

C₄H₃F₃O₃

SMILES

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

InChI

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

InChIKey

XGLLQDIWQRQROJ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 541
Patents: 156.00343 Da
Monoisotopic Mass: 1.1
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	122.2
[M+Na]+	178.99265	131.1
[M-H]-	154.99615	119.3
[M+NH4]+	174.03725	143.2
[M+K]+	194.96659	131.7
[M+H-H2O]+	139.00069	116.0
[M+HCOO]-	201.00163	141.2
[M+CH3COO]-	215.01728	174.2
[M+Na-2H]-	176.97810	127.1
[M]+	156.00288	120.1
[M]-	156.00398	120.1

Literature stripe

literature stripe

Patent stripe

patents stripe