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 146.6
[M+Na]+ 243.13555 153.8
[M-H]- 219.13905 151.5
[M+NH4]+ 238.18015 168.6
[M+K]+ 259.10949 153.6
[M+H-H2O]+ 203.14359 143.4
[M+HCOO]- 265.14453 165.6
[M+CH3COO]- 279.16018 190.6
[M+Na-2H]- 241.12100 149.0
[M]+ 220.14578 143.9
[M]- 220.14688 143.9
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.