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: 58
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]+	179.07027	132.4
[M+Na]+	201.05221	142.3
[M-H]-	177.05571	135.8
[M+NH4]+	196.09681	152.7
[M+K]+	217.02615	139.9
[M+H-H2O]+	161.06025	128.0
[M+HCOO]-	223.06119	154.0
[M+CH3COO]-	237.07684	181.2
[M+Na-2H]-	199.03766	135.0
[M]+	178.06244	132.7
[M]-	178.06354	132.7

Literature stripe

literature stripe

Patent stripe

patents stripe