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
3
Annotation Hits

0
References

46
Patents

196.18271 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.189986 145.9
[M+Na]+ 219.171928 151.8
[M-H]- 195.175434 150.4
[M+NH4]+ 214.216533 167.7
[M+K]+ 235.145868 151.0
[M+H-H2O]+ 179.179970 140.9
[M+HCOO]- 241.180911 161.0
[M+CH3COO]- 255.196561 187.6
[M+Na-2H]- 217.157376 150.2
[M]+ 196.18216142 142.3
[M]- 196.18325858 142.3
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