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

1271
References

2080
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

literature stripe

Patent stripe

patents stripe