CID 89440

Tonalide

Structural Information

Molecular Formula
C18H26O
SMILES
CC1CC(C2=C(C1(C)C)C=C(C(=C2)C(=O)C)C)(C)C
InChI
InChI=1S/C18H26O/c1-11-8-16-15(9-14(11)13(3)19)17(4,5)10-12(2)18(16,6)7/h8-9,12H,10H2,1-7H3
InChIKey
DNRJTBAOUJJKDY-UHFFFAOYSA-N
Compound name
1-(3,5,5,6,8,8-hexamethyl-6,7-dihydronaphthalen-2-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

162
References

11774
Patents

258.19836 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.20564 156.9
[M+Na]+ 281.18758 166.5
[M-H]- 257.19108 162.2
[M+NH4]+ 276.23218 180.2
[M+K]+ 297.16152 163.3
[M+H-H2O]+ 241.19562 152.5
[M+HCOO]- 303.19656 174.8
[M+CH3COO]- 317.21221 203.7
[M+Na-2H]- 279.17303 159.7
[M]+ 258.19781 158.7
[M]- 258.19891 158.7
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.