CID 21409395

1314907-71-5

Structural Information

Molecular Formula

C₁₂H₁₆O₂

SMILES

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

InChI

InChI=1S/C12H16O2/c1-8(2)12(14)11-6-4-10(5-7-11)9(3)13/h4-8,12,14H,1-3H3

InChIKey

YOUODLUMPRHZCA-UHFFFAOYSA-N

Compound name

1-[4-(1-hydroxy-2-methylpropyl)phenyl]ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 192.11504 Da
Monoisotopic Mass: 2.1
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	143.1
[M+Na]+	215.104258	149.2
[M-H]-	191.107764	145.4
[M+NH4]+	210.148863	162.0
[M+K]+	231.078198	147.6
[M+H-H2O]+	175.112300	137.6
[M+HCOO]-	237.113241	162.8
[M+CH3COO]-	251.128891	184.7
[M+Na-2H]-	213.089706	144.8
[M]+	192.11449142	142.9
[M]-	192.11558858	142.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe