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]+ 197.18999 145.9
[M+Na]+ 219.17193 151.8
[M-H]- 195.17543 150.4
[M+NH4]+ 214.21653 167.7
[M+K]+ 235.14587 151.0
[M+H-H2O]+ 179.17997 140.9
[M+HCOO]- 241.18091 161.0
[M+CH3COO]- 255.19656 187.6
[M+Na-2H]- 217.15738 150.2
[M]+ 196.18216 142.3
[M]- 196.18326 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