CID 118976

36436-65-4

Structural Information

Molecular Formula

C₁₀H₁₂O₂

SMILES

CC1=CC(=C(C=C1C)O)C(=O)C

InChI

InChI=1S/C10H12O2/c1-6-4-9(8(3)11)10(12)5-7(6)2/h4-5,12H,1-3H3

InChIKey

YXVSURZEXVMUAM-UHFFFAOYSA-N

Compound name

1-(2-hydroxy-4,5-dimethylphenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 154
Patents: 164.08372 Da
Monoisotopic Mass: 2.5
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]+	165.09100	131.9
[M+Na]+	187.07294	141.3
[M-H]-	163.07644	135.2
[M+NH4]+	182.11754	152.7
[M+K]+	203.04688	139.3
[M+H-H2O]+	147.08098	127.2
[M+HCOO]-	209.08192	154.3
[M+CH3COO]-	223.09757	179.2
[M+Na-2H]-	185.05839	135.9
[M]+	164.08317	133.1
[M]-	164.08427	133.1

Literature stripe

literature stripe

Patent stripe

patents stripe