CID 10281

Thymoquinone

Structural Information

Molecular Formula

C₁₀H₁₂O₂

SMILES

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

InChI

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

InChIKey

KEQHJBNSCLWCAE-UHFFFAOYSA-N

Compound name

2-methyl-5-propan-2-ylcyclohexa-2,5-diene-1,4-dione

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 1253
References: 2012
Patents: 164.08372 Da
Monoisotopic Mass: 2.0
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	133.9
[M+Na]+	187.07294	146.7
[M+NH4]+	182.11754	142.2
[M+K]+	203.04688	140.9
[M-H]-	163.07644	135.6
[M+Na-2H]-	185.05839	139.5
[M]+	164.08317	136.1
[M]-	164.08427	136.1

Literature stripe

literature stripe

Patent stripe

patents stripe