CID 44146074

69673-83-2

Structural Information

Molecular Formula

C₁₂H₁₆O₂

SMILES

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

InChI

InChI=1S/C12H16O2/c1-8-5-6-10(7-9(8)2)11(13)12(3,4)14/h5-7,14H,1-4H3

InChIKey

CWMPTHCXPDLJNJ-UHFFFAOYSA-N

Compound name

1-(3,4-dimethylphenyl)-2-hydroxy-2-methylpropan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 34
Patents: 192.11504 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]+	193.122316	141.4
[M+Na]+	215.104258	149.5
[M-H]-	191.107764	144.3
[M+NH4]+	210.148863	160.9
[M+K]+	231.078198	147.4
[M+H-H2O]+	175.112300	136.7
[M+HCOO]-	237.113241	161.6
[M+CH3COO]-	251.128891	184.4
[M+Na-2H]-	213.089706	145.8
[M]+	192.11449142	142.5
[M]-	192.11558858	142.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe