CID 21587070

Schembl28439062

Structural Information

Molecular Formula
C17H22O3
SMILES
CC(=CCC/C(=C/CC1=CC(=O)C=C(C1=O)OC)/C)C
InChI
InChI=1S/C17H22O3/c1-12(2)6-5-7-13(3)8-9-14-10-15(18)11-16(20-4)17(14)19/h6,8,10-11H,5,7,9H2,1-4H3/b13-8+
InChIKey
CNUQZHQKEQFDPU-MDWZMJQESA-N
Compound name
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-methoxycyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

274.1569 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.164176 163.8
[M+Na]+ 297.146118 170.3
[M-H]- 273.149624 167.0
[M+NH4]+ 292.190723 180.5
[M+K]+ 313.120058 166.9
[M+H-H2O]+ 257.154160 157.7
[M+HCOO]- 319.155101 183.8
[M+CH3COO]- 333.170751 202.4
[M+Na-2H]- 295.131566 162.6
[M]+ 274.15635142 166.6
[M]- 274.15744858 166.6
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