CID 520521

313-56-4

Structural Information

Molecular Formula

C₁₁H₁₁F₃O

SMILES

CC1=CC(=C(C(=C1)C)C(=O)C(F)(F)F)C

InChI

InChI=1S/C11H11F3O/c1-6-4-7(2)9(8(3)5-6)10(15)11(12,13)14/h4-5H,1-3H3

InChIKey

VINRTVDNUHIWCB-UHFFFAOYSA-N

Compound name

2,2,2-trifluoro-1-(2,4,6-trimethylphenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 393
Patents: 216.0762 Da
Monoisotopic Mass: 3.8
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]+	217.08348	140.9
[M+Na]+	239.06542	151.0
[M-H]-	215.06892	141.6
[M+NH4]+	234.11002	160.3
[M+K]+	255.03936	148.3
[M+H-H2O]+	199.07346	133.6
[M+HCOO]-	261.07440	159.5
[M+CH3COO]-	275.09005	190.8
[M+Na-2H]-	237.05087	143.8
[M]+	216.07565	138.7
[M]-	216.07675	138.7

Literature stripe

literature stripe

Patent stripe

patents stripe