CID 139596094

Baj 2740-enol

Structural Information

Molecular Formula

C₁₅H₁₄Cl₂O₃

SMILES

C1CCC2(CC1)C(=C(C(=O)O2)C3=CC(=CC(=C3)Cl)Cl)O

InChI

InChI=1S/C15H14Cl2O3/c16-10-6-9(7-11(17)8-10)12-13(18)15(20-14(12)19)4-2-1-3-5-15/h6-8,18H,1-5H2

InChIKey

MPPMMWGYUJWQJN-UHFFFAOYSA-N

Compound name

3-(3,5-dichlorophenyl)-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 0
Patents: 312.032 Da
Monoisotopic Mass: 4.1
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]+	313.039276	167.7
[M+Na]+	335.021218	177.4
[M-H]-	311.024724	175.5
[M+NH4]+	330.065823	186.1
[M+K]+	350.995158	171.7
[M+H-H2O]+	295.029260	163.0
[M+HCOO]-	357.030201	176.9
[M+CH3COO]-	371.045851	179.4
[M+Na-2H]-	333.006666	169.1
[M]+	312.03145142	168.1
[M]-	312.03254858	168.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.