CID 4999703

1-[4-(butan-2-yl)phenyl]ethan-1-one

Structural Information

Molecular Formula

C₁₂H₁₆O

SMILES

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

InChI

InChI=1S/C12H16O/c1-4-9(2)11-5-7-12(8-6-11)10(3)13/h5-9H,4H2,1-3H3

InChIKey

WSUFWNZZLUXQOY-UHFFFAOYSA-N

Compound name

1-(4-butan-2-ylphenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 41
Patents: 176.12012 Da
Monoisotopic Mass: 3.5
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	139.0
[M+Na]+	199.10934	145.9
[M-H]-	175.11284	142.7
[M+NH4]+	194.15394	159.4
[M+K]+	215.08328	144.2
[M+H-H2O]+	159.11738	133.4
[M+HCOO]-	221.11832	161.1
[M+CH3COO]-	235.13397	184.4
[M+Na-2H]-	197.09479	142.6
[M]+	176.11957	139.9
[M]-	176.12067	139.9

Literature stripe

literature stripe

Patent stripe

patents stripe