CID 5280374

1163-13-9

Structural Information

Molecular Formula
C21H24O2
SMILES
CC1=C(C(=O)C2=CC=CC=C2C1=O)C/C=C(\C)/CCC=C(C)C
InChI
InChI=1S/C21H24O2/c1-14(2)8-7-9-15(3)12-13-17-16(4)20(22)18-10-5-6-11-19(18)21(17)23/h5-6,8,10-12H,7,9,13H2,1-4H3/b15-12+
InChIKey
PTWSIIUEOFZCHW-NTCAYCPXSA-N
Compound name
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methylnaphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

7
References

480
Patents

308.17764 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.184916 173.9
[M+Na]+ 331.166858 180.9
[M-H]- 307.170364 177.9
[M+NH4]+ 326.211463 190.4
[M+K]+ 347.140798 175.4
[M+H-H2O]+ 291.174900 167.3
[M+HCOO]- 353.175841 192.0
[M+CH3COO]- 367.191491 211.1
[M+Na-2H]- 329.152306 172.9
[M]+ 308.17709142 175.6
[M]- 308.17818858 175.6
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