CID 75061

2142-73-6

Structural Information

Molecular Formula

C₁₀H₁₂O

SMILES

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

InChI

InChI=1S/C10H12O/c1-7-4-5-8(2)10(6-7)9(3)11/h4-6H,1-3H3

InChIKey

AWKBVLVKQQRRFQ-UHFFFAOYSA-N

Compound name

1-(2,5-dimethylphenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 356
Patents: 148.08882 Da
Monoisotopic Mass: 2.3
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]+	149.09610	128.4
[M+Na]+	171.07804	137.4
[M-H]-	147.08154	132.8
[M+NH4]+	166.12264	150.4
[M+K]+	187.05198	135.8
[M+H-H2O]+	131.08608	123.5
[M+HCOO]-	193.08702	152.2
[M+CH3COO]-	207.10267	178.6
[M+Na-2H]-	169.06349	133.8
[M]+	148.08827	129.7
[M]-	148.08937	129.7

Literature stripe

literature stripe

Patent stripe

patents stripe