CID 5240553

61405-64-9

Structural Information

Molecular Formula

C₁₁H₁₄O₂

SMILES

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

InChI

InChI=1S/C11H14O2/c1-6-5-10(9(4)12)7(2)8(3)11(6)13/h5,13H,1-4H3

InChIKey

NNNLSKHYASLBMC-UHFFFAOYSA-N

Compound name

1-(4-hydroxy-2,3,5-trimethylphenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 178.09938 Da
Monoisotopic Mass: 1.7
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]+	179.106656	135.4
[M+Na]+	201.088598	145.4
[M-H]-	177.092104	139.0
[M+NH4]+	196.133203	156.1
[M+K]+	217.062538	143.2
[M+H-H2O]+	161.096640	130.8
[M+HCOO]-	223.097581	157.6
[M+CH3COO]-	237.113231	183.5
[M+Na-2H]-	199.074046	138.4
[M]+	178.09883142	137.4
[M]-	178.09992858	137.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe