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]+ 219.174346 147.6
[M+Na]+ 241.156288 153.1
[M-H]- 217.159794 153.2
[M+NH4]+ 236.200893 168.4
[M+K]+ 257.130228 153.2
[M+H-H2O]+ 201.164330 144.0
[M+HCOO]- 263.165271 165.5
[M+CH3COO]- 277.180921 194.1
[M+Na-2H]- 239.141736 146.8
[M]+ 218.16652142 142.7
[M]- 218.16761858 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.