CID 442471

Evodone

Structural Information

Molecular Formula

C₁₀H₁₂O₂

SMILES

C[C@H]1CC2=C(C(=CO2)C)C(=O)C1

InChI

InChI=1S/C10H12O2/c1-6-3-8(11)10-7(2)5-12-9(10)4-6/h5-6H,3-4H2,1-2H3/t6-/m1/s1

InChIKey

SMUXTLISYBPIAU-ZCFIWIBFSA-N

Compound name

(6S)-3,6-dimethyl-6,7-dihydro-5H-1-benzofuran-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 24
Patents: 164.08372 Da
Monoisotopic Mass: 1.9
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]+	165.09100	131.6
[M+Na]+	187.07294	141.2
[M-H]-	163.07644	137.3
[M+NH4]+	182.11754	154.6
[M+K]+	203.04688	140.1
[M+H-H2O]+	147.08098	127.3
[M+HCOO]-	209.08192	153.4
[M+CH3COO]-	223.09757	179.0
[M+Na-2H]-	185.05839	137.1
[M]+	164.08317	132.6
[M]-	164.08427	132.6

Literature stripe

literature stripe

Patent stripe

patents stripe