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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	219.137956	145.3
[M+Na]+	241.119898	153.5
[M-H]-	217.123404	150.6
[M+NH4]+	236.164503	167.4
[M+K]+	257.093838	153.2
[M+H-H2O]+	201.127940	142.1
[M+HCOO]-	263.128881	165.7
[M+CH3COO]-	277.144531	190.2
[M+Na-2H]-	239.105346	148.5
[M]+	218.13013142	143.9
[M]-	218.13122858	143.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.