CID 15461

1667-01-2

Structural Information

Molecular Formula

C₁₁H₁₄O

SMILES

CC1=CC(=C(C(=C1)C)C(=O)C)C

InChI

InChI=1S/C11H14O/c1-7-5-8(2)11(10(4)12)9(3)6-7/h5-6H,1-4H3

InChIKey

XWCIICLTKWRWCI-UHFFFAOYSA-N

Compound name

1-(2,4,6-trimethylphenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 2
References: 500
Patents: 162.10446 Da
Monoisotopic Mass: 2.7
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]+	163.11174	132.0
[M+Na]+	185.09368	141.5
[M-H]-	161.09718	136.6
[M+NH4]+	180.13828	153.7
[M+K]+	201.06762	139.7
[M+H-H2O]+	145.10172	127.1
[M+HCOO]-	207.10266	155.4
[M+CH3COO]-	221.11831	182.8
[M+Na-2H]-	183.07913	136.1
[M]+	162.10391	134.0
[M]-	162.10501	134.0

Literature stripe

literature stripe

Patent stripe

patents stripe