CID 14496021

4857-70-9

Structural Information

Molecular Formula

C₁₀H₁₂O₃

SMILES

CC(C)(C)C1=CC(=O)C(=O)C=C1O

InChI

InChI=1S/C10H12O3/c1-10(2,3)6-4-8(12)9(13)5-7(6)11/h4-5,11H,1-3H3

InChIKey

PUHREJGNFIKMHT-UHFFFAOYSA-N

Compound name

4-tert-butyl-5-hydroxycyclohexa-3,5-diene-1,2-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 180.07864 Da
Monoisotopic Mass: 0.9
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]+	181.08592	137.5
[M+Na]+	203.06786	149.3
[M+NH4]+	198.11246	144.7
[M+K]+	219.04180	144.8
[M-H]-	179.07136	137.7
[M+Na-2H]-	201.05331	142.2
[M]+	180.07809	139.1
[M]-	180.07919	139.1

Literature stripe

literature stripe

Patent stripe

patents stripe