CID 54759093

T-butyl 4-(trifluoromethoxy)phenyl ketone

Structural Information

Molecular Formula

C₁₂H₁₃F₃O₂

SMILES

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

InChI

InChI=1S/C12H13F3O2/c1-11(2,3)10(16)8-4-6-9(7-5-8)17-12(13,14)15/h4-7H,1-3H3

InChIKey

VTGSZGVSKUSSMP-UHFFFAOYSA-N

Compound name

2,2-dimethyl-1-[4-(trifluoromethoxy)phenyl]propan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 246.08676 Da
Monoisotopic Mass: 4.2
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]+	247.09404	150.2
[M+Na]+	269.07598	158.5
[M-H]-	245.07948	150.3
[M+NH4]+	264.12058	167.9
[M+K]+	285.04992	156.5
[M+H-H2O]+	229.08402	142.6
[M+HCOO]-	291.08496	167.2
[M+CH3COO]-	305.10061	193.2
[M+Na-2H]-	267.06143	154.8
[M]+	246.08621	148.4
[M]-	246.08731	148.4

Literature stripe

literature stripe

Patent stripe

patents stripe