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

8
Annotation Hits: 1280
References: 2019
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]+	165.090996	130.9
[M+Na]+	187.072938	140.1
[M-H]-	163.076444	135.3
[M+NH4]+	182.117543	152.3
[M+K]+	203.046878	138.6
[M+H-H2O]+	147.080980	126.1
[M+HCOO]-	209.081921	153.6
[M+CH3COO]-	223.097571	181.3
[M+Na-2H]-	185.058386	134.6
[M]+	164.08317142	131.9
[M]-	164.08426858	131.9

Literature stripe

literature stripe

Patent stripe

patents stripe