CID 10902296

Chebi:81184

Structural Information

Molecular Formula
C18H24O3
SMILES
CC1=C(C(=O)C(=CC1=O)OC)C/C=C(\C)/CCC=C(C)C
InChI
InChI=1S/C18H24O3/c1-12(2)7-6-8-13(3)9-10-15-14(4)16(19)11-17(21-5)18(15)20/h7,9,11H,6,8,10H2,1-5H3/b13-9+
InChIKey
GKCNNWJPOJGTLV-UKTHLTGXSA-N
Compound name
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methoxy-2-methylcyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

288.17255 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.179826 166.9
[M+Na]+ 311.161768 174.0
[M-H]- 287.165274 170.4
[M+NH4]+ 306.206373 183.4
[M+K]+ 327.135708 170.4
[M+H-H2O]+ 271.169810 161.0
[M+HCOO]- 333.170751 186.6
[M+CH3COO]- 347.186401 206.6
[M+Na-2H]- 309.147216 164.6
[M]+ 288.17200142 170.5
[M]- 288.17309858 170.5
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