CID 10987151

54808-90-1

Structural Information

Molecular Formula
C13H22O
SMILES
C[C@]12CCCC([C@@H]1CCC(=O)C2)(C)C
InChI
InChI=1S/C13H22O/c1-12(2)7-4-8-13(3)9-10(14)5-6-11(12)13/h11H,4-9H2,1-3H3/t11-,13+/m0/s1
InChIKey
YZILXDJWJHJLAM-WCQYABFASA-N
Compound name
(4aS,8aR)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

194.16707 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.17435 147.3
[M+Na]+ 217.15629 158.4
[M+NH4]+ 212.20089 160.0
[M+K]+ 233.13023 147.3
[M-H]- 193.15979 150.3
[M+Na-2H]- 215.14174 154.1
[M]+ 194.16652 150.0
[M]- 194.16762 150.0
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