CID 13669

4'-tert-butylacetophenone

Structural Information

Molecular Formula

C₁₂H₁₆O

SMILES

CC(=O)C1=CC=C(C=C1)C(C)(C)C

InChI

InChI=1S/C12H16O/c1-9(13)10-5-7-11(8-6-10)12(2,3)4/h5-8H,1-4H3

InChIKey

UYFJYGWNYQCHOB-UHFFFAOYSA-N

Compound name

1-(4-tert-butylphenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 2513
Patents: 176.12012 Da
Monoisotopic Mass: 3.4
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]+	177.12740	138.2
[M+Na]+	199.10934	146.0
[M-H]-	175.11284	142.3
[M+NH4]+	194.15394	159.0
[M+K]+	215.08328	144.3
[M+H-H2O]+	159.11738	133.3
[M+HCOO]-	221.11832	159.8
[M+CH3COO]-	235.13397	183.2
[M+Na-2H]-	197.09479	143.8
[M]+	176.11957	139.3
[M]-	176.12067	139.3

Literature stripe

literature stripe

Patent stripe

patents stripe