CID 13549860

3,3-dimethyl-1-[2-(trifluoromethyl)phenyl]butan-2-one

Structural Information

Molecular Formula

C₁₃H₁₅F₃O

SMILES

CC(C)(C)C(=O)CC1=CC=CC=C1C(F)(F)F

InChI

InChI=1S/C13H15F3O/c1-12(2,3)11(17)8-9-6-4-5-7-10(9)13(14,15)16/h4-7H,8H2,1-3H3

InChIKey

YJUGHFICDPXBOW-UHFFFAOYSA-N

Compound name

3,3-dimethyl-1-[2-(trifluoromethyl)phenyl]butan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 244.1075 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]+	245.11478	151.5
[M+Na]+	267.09672	159.4
[M-H]-	243.10022	151.4
[M+NH4]+	262.14132	169.3
[M+K]+	283.07066	156.6
[M+H-H2O]+	227.10476	143.8
[M+HCOO]-	289.10570	167.9
[M+CH3COO]-	303.12135	194.3
[M+Na-2H]-	265.08217	155.4
[M]+	244.10695	148.6
[M]-	244.10805	148.6

Literature stripe

literature stripe

Patent stripe

patents stripe