CID 71755

Spizofurone

Structural Information

Molecular Formula

C₁₂H₁₀O₃

SMILES

CC(=O)C1=CC2=C(C=C1)OC3(C2=O)CC3

InChI

InChI=1S/C12H10O3/c1-7(13)8-2-3-10-9(6-8)11(14)12(15-10)4-5-12/h2-3,6H,4-5H2,1H3

InChIKey

SETMGIIITGNLAS-UHFFFAOYSA-N

Compound name

5-acetylspiro[1-benzofuran-2,1'-cyclopropane]-3-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 6
References: 1931
Patents: 202.06299 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]+	203.070266	142.0
[M+Na]+	225.052208	153.9
[M-H]-	201.055714	150.8
[M+NH4]+	220.096813	160.3
[M+K]+	241.026148	151.9
[M+H-H2O]+	185.060250	137.4
[M+HCOO]-	247.061191	163.1
[M+CH3COO]-	261.076841	187.3
[M+Na-2H]-	223.037656	148.5
[M]+	202.06244142	147.0
[M]-	202.06353858	147.0

Literature stripe

literature stripe

Patent stripe

patents stripe