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

1985
Patents

164.08372 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.09100 130.9
[M+Na]+ 187.07294 140.1
[M-H]- 163.07644 135.3
[M+NH4]+ 182.11754 152.3
[M+K]+ 203.04688 138.6
[M+H-H2O]+ 147.08098 126.1
[M+HCOO]- 209.08192 153.6
[M+CH3COO]- 223.09757 181.3
[M+Na-2H]- 185.05839 134.6
[M]+ 164.08317 131.9
[M]- 164.08427 131.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.