CID 3085817

Einecs 276-659-5

Structural Information

Molecular Formula
C13H24O
SMILES
C[C@@H]1C[C@H]2CC(CO[C@@H]2C[C@@H]1C)(C)C
InChI
InChI=1S/C13H24O/c1-9-5-11-7-13(3,4)8-14-12(11)6-10(9)2/h9-12H,5-8H2,1-4H3/t9-,10+,11+,12-/m1/s1
InChIKey
QJXQUYFHUHWIDD-NOOOWODRSA-N
Compound name
(4aS,6R,7S,8aR)-3,3,6,7-tetramethyl-2,4,4a,5,6,7,8,8a-octahydrochromene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

45
Patents

196.18271 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.18999 146.9
[M+Na]+ 219.17193 158.7
[M+NH4]+ 214.21653 158.4
[M+K]+ 235.14587 149.8
[M-H]- 195.17543 151.6
[M+Na-2H]- 217.15738 151.7
[M]+ 196.18216 150.1
[M]- 196.18326 150.1
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

patents stripe