CID 139586350

Aculene c

Structural Information

Molecular Formula
C14H18O2
SMILES
CCC1=CC(=O)[C@@]2(C1=CC=C(C[C@@H]2O)C)C
InChI
InChI=1S/C14H18O2/c1-4-10-8-13(16)14(3)11(10)6-5-9(2)7-12(14)15/h5-6,8,12,15H,4,7H2,1-3H3/t12-,14+/m0/s1
InChIKey
UCCFSWQSMDQYHO-GXTWGEPZSA-N
Compound name
(8S,8aR)-3-ethyl-8-hydroxy-6,8a-dimethyl-7,8-dihydroazulen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

218.13068 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.13796 145.3
[M+Na]+ 241.11990 153.5
[M-H]- 217.12340 150.6
[M+NH4]+ 236.16450 167.4
[M+K]+ 257.09384 153.2
[M+H-H2O]+ 201.12794 142.1
[M+HCOO]- 263.12888 165.7
[M+CH3COO]- 277.14453 190.2
[M+Na-2H]- 239.10535 148.5
[M]+ 218.13013 143.9
[M]- 218.13123 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.