CID 11041326

Dtxsid601018000

Structural Information

Molecular Formula
C12H20O
SMILES
C[C@@H]1CCC[C@H]2[C@]1(CCC(=O)C2)C
InChI
InChI=1S/C12H20O/c1-9-4-3-5-10-8-11(13)6-7-12(9,10)2/h9-10H,3-8H2,1-2H3/t9-,10-,12+/m1/s1
InChIKey
RJUOJHLBLNEZNV-FOGDFJRCSA-N
Compound name
(4aS,5R,8aR)-4a,5-dimethyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

180.15141 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.158686 141.3
[M+Na]+ 203.140628 146.7
[M-H]- 179.144134 144.9
[M+NH4]+ 198.185233 164.4
[M+K]+ 219.114568 144.5
[M+H-H2O]+ 163.148670 136.1
[M+HCOO]- 225.149611 157.8
[M+CH3COO]- 239.165261 182.6
[M+Na-2H]- 201.126076 145.7
[M]+ 180.15086142 135.5
[M]- 180.15195858 135.5
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.