CID 3070523

Brn 5090069

Structural Information

Molecular Formula

C₁₇H₁₇ClO₃

SMILES

CC1=C(C2(CCCCC2)OC1=O)C(=O)C3=CC=C(C=C3)Cl

InChI

InChI=1S/C17H17ClO3/c1-11-14(15(19)12-5-7-13(18)8-6-12)17(21-16(11)20)9-3-2-4-10-17/h5-8H,2-4,9-10H2,1H3

InChIKey

MEQBHSQVKSOTHS-UHFFFAOYSA-N

Compound name

4-(4-chlorobenzoyl)-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 304.0866 Da
Monoisotopic Mass: 3.9
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]+	305.093876	169.1
[M+Na]+	327.075818	177.2
[M-H]-	303.079324	178.5
[M+NH4]+	322.120423	187.6
[M+K]+	343.049758	173.0
[M+H-H2O]+	287.083860	163.3
[M+HCOO]-	349.084801	183.4
[M+CH3COO]-	363.100451	200.6
[M+Na-2H]-	325.061266	170.1
[M]+	304.08605142	169.1
[M]-	304.08714858	169.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.