CID 4227280

91374-58-2

Structural Information

Molecular Formula

C₁₂H₁₆O₂

SMILES

CC1=CC(=CC(=C1O)C)CCC(=O)C

InChI

InChI=1S/C12H16O2/c1-8-6-11(5-4-10(3)13)7-9(2)12(8)14/h6-7,14H,4-5H2,1-3H3

InChIKey

SNSOOXDAVQBQMV-UHFFFAOYSA-N

Compound name

4-(4-hydroxy-3,5-dimethylphenyl)butan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 192.11504 Da
Monoisotopic Mass: 2.2
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]+	193.122316	141.4
[M+Na]+	215.104258	149.9
[M-H]-	191.107764	144.3
[M+NH4]+	210.148863	161.1
[M+K]+	231.078198	147.4
[M+H-H2O]+	175.112300	136.2
[M+HCOO]-	237.113241	163.1
[M+CH3COO]-	251.128891	185.3
[M+Na-2H]-	213.089706	144.3
[M]+	192.11449142	143.3
[M]-	192.11558858	143.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe