CID 10987151

(4as,8ar)-5,5,8a-trimethyloctahydronaphthalen-2(1h)-one

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]+ 195.174346 144.9
[M+Na]+ 217.156288 151.0
[M-H]- 193.159794 148.7
[M+NH4]+ 212.200893 169.5
[M+K]+ 233.130228 148.7
[M+H-H2O]+ 177.164330 140.2
[M+HCOO]- 239.165271 161.1
[M+CH3COO]- 253.180921 185.4
[M+Na-2H]- 215.141736 149.9
[M]+ 194.16652142 139.9
[M]- 194.16761858 139.9
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