CID 146672910

Aculene d

Structural Information

Molecular Formula
C14H20O2
SMILES
CCC1=CC(=O)[C@@]2([C@@H]1CC=C(C[C@@H]2O)C)C
InChI
InChI=1S/C14H20O2/c1-4-10-8-13(16)14(3)11(10)6-5-9(2)7-12(14)15/h5,8,11-12,15H,4,6-7H2,1-3H3/t11-,12+,14-/m1/s1
InChIKey
IIQOUDJDCRTCJY-MBNYWOFBSA-N
Compound name
(3aR,8S,8aR)-3-ethyl-8-hydroxy-6,8a-dimethyl-3a,4,7,8-tetrahydroazulen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

220.14633 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.15361 145.5
[M+Na]+ 243.13555 154.6
[M+NH4]+ 238.18015 154.5
[M+K]+ 259.10949 150.2
[M-H]- 219.13905 146.7
[M+Na-2H]- 241.12100 150.0
[M]+ 220.14578 147.2
[M]- 220.14688 147.2
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

No patent data available for this compound.