CID 76043

Ethanone, 1-(2,5-diethylphenyl)-

Structural Information

Molecular Formula

C₁₂H₁₆O

SMILES

CCC1=CC(=C(C=C1)CC)C(=O)C

InChI

InChI=1S/C12H16O/c1-4-10-6-7-11(5-2)12(8-10)9(3)13/h6-8H,4-5H2,1-3H3

InChIKey

XCNCPXSQWCEGBQ-UHFFFAOYSA-N

Compound name

1-(2,5-diethylphenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 5
Patents: 176.12012 Da
Monoisotopic Mass: 3.2
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]+	177.12740	138.0
[M+Na]+	199.10934	146.1
[M-H]-	175.11284	142.0
[M+NH4]+	194.15394	158.8
[M+K]+	215.08328	144.0
[M+H-H2O]+	159.11738	132.6
[M+HCOO]-	221.11832	161.1
[M+CH3COO]-	235.13397	184.7
[M+Na-2H]-	197.09479	142.2
[M]+	176.11957	140.0
[M]-	176.12067	140.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe