CID 51358166

1-(3-ethyl-4-(hydroxymethyl)phenyl)ethanone

Structural Information

Molecular Formula

C₁₁H₁₄O₂

SMILES

CCC1=C(C=CC(=C1)C(=O)C)CO

InChI

InChI=1S/C11H14O2/c1-3-9-6-10(8(2)13)4-5-11(9)7-12/h4-6,12H,3,7H2,1-2H3

InChIKey

UAOSVSMWAUFYMM-UHFFFAOYSA-N

Compound name

1-[3-ethyl-4-(hydroxymethyl)phenyl]ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 48
Patents: 178.09938 Da
Monoisotopic Mass: 1.5
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]+	179.10666	137.7
[M+Na]+	201.08860	145.7
[M-H]-	177.09210	140.4
[M+NH4]+	196.13320	157.6
[M+K]+	217.06254	143.4
[M+H-H2O]+	161.09664	132.4
[M+HCOO]-	223.09758	159.8
[M+CH3COO]-	237.11323	181.0
[M+Na-2H]-	199.07405	141.8
[M]+	178.09883	138.8
[M]-	178.09993	138.8

Literature stripe

literature stripe

Patent stripe

patents stripe