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

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]+	221.153606	146.6
[M+Na]+	243.135548	153.8
[M-H]-	219.139054	151.5
[M+NH4]+	238.180153	168.6
[M+K]+	259.109488	153.6
[M+H-H2O]+	203.143590	143.4
[M+HCOO]-	265.144531	165.6
[M+CH3COO]-	279.160181	190.6
[M+Na-2H]-	241.120996	149.0
[M]+	220.14578142	143.9
[M]-	220.14687858	143.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.