CID 75582266

4,7(11)-guaiadien-8-one

Structural Information

Molecular Formula
C15H22O
SMILES
CC1CC(=O)C(=C(C)C)CC2=C(CCC12)C
InChI
InChI=1S/C15H22O/c1-9(2)13-8-14-10(3)5-6-12(14)11(4)7-15(13)16/h11-12H,5-8H2,1-4H3
InChIKey
KOBSLTSXWKEUCB-UHFFFAOYSA-N
Compound name
3,8-dimethyl-5-propan-2-ylidene-1,2,4,7,8,8a-hexahydroazulen-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

218.16707 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.17435 147.6
[M+Na]+ 241.15629 153.1
[M-H]- 217.15979 153.2
[M+NH4]+ 236.20089 168.4
[M+K]+ 257.13023 153.2
[M+H-H2O]+ 201.16433 144.0
[M+HCOO]- 263.16527 165.5
[M+CH3COO]- 277.18092 194.1
[M+Na-2H]- 239.14174 146.8
[M]+ 218.16652 142.7
[M]- 218.16762 142.7
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

No patent data available for this compound.