CID 595109

40739-44-4

Structural Information

Molecular Formula

C₁₂H₁₃F₃O

SMILES

CCCCC1=CC=C(C=C1)C(=O)C(F)(F)F

InChI

InChI=1S/C12H13F3O/c1-2-3-4-9-5-7-10(8-6-9)11(16)12(13,14)15/h5-8H,2-4H2,1H3

InChIKey

XIVOMWSWGCFRNB-UHFFFAOYSA-N

Compound name

1-(4-butylphenyl)-2,2,2-trifluoroethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 67
Patents: 230.09184 Da
Monoisotopic Mass: 4.6
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]+	231.09912	147.8
[M+Na]+	253.08106	155.6
[M-H]-	229.08456	147.4
[M+NH4]+	248.12566	165.9
[M+K]+	269.05500	152.4
[M+H-H2O]+	213.08910	139.6
[M+HCOO]-	275.09004	166.0
[M+CH3COO]-	289.10569	191.5
[M+Na-2H]-	251.06651	151.3
[M]+	230.09129	145.1
[M]-	230.09239	145.1

Literature stripe

literature stripe

Patent stripe

patents stripe