CID 137287102

Ortho-quinone methide

Structural Information

Molecular Formula

C₁₀H₁₀O₃

SMILES

CC1=CC(=C(C(=C)C1=O)O)C(=O)C

InChI

InChI=1S/C10H10O3/c1-5-4-8(7(3)11)10(13)6(2)9(5)12/h4,13H,2H2,1,3H3

InChIKey

KPYMODXRSSIYIB-UHFFFAOYSA-N

Compound name

4-acetyl-5-hydroxy-2-methyl-6-methylidenecyclohexa-2,4-dien-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 64
Patents: 178.06299 Da
Monoisotopic Mass: 1.4
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]+	179.070266	132.4
[M+Na]+	201.052208	142.3
[M-H]-	177.055714	135.8
[M+NH4]+	196.096813	152.7
[M+K]+	217.026148	139.9
[M+H-H2O]+	161.060250	128.0
[M+HCOO]-	223.061191	154.0
[M+CH3COO]-	237.076841	181.2
[M+Na-2H]-	199.037656	135.0
[M]+	178.06244142	132.7
[M]-	178.06353858	132.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.