CID 44254146

954422-16-3

Structural Information

Molecular Formula

C₁₃H₁₄O₃

SMILES

C1COCCC12CC(=O)C3=CC=CC=C3O2

InChI

InChI=1S/C13H14O3/c14-11-9-13(5-7-15-8-6-13)16-12-4-2-1-3-10(11)12/h1-4H,5-9H2

InChIKey

MPBSZIUSQNFHKB-UHFFFAOYSA-N

Compound name

spiro[3H-chromene-2,4'-oxane]-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 30
Patents: 218.0943 Da
Monoisotopic Mass: 1.6
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]+	219.101576	145.0
[M+Na]+	241.083518	151.5
[M-H]-	217.087024	152.3
[M+NH4]+	236.128123	163.8
[M+K]+	257.057458	151.2
[M+H-H2O]+	201.091560	138.1
[M+HCOO]-	263.092501	161.3
[M+CH3COO]-	277.108151	157.5
[M+Na-2H]-	239.068966	154.2
[M]+	218.09375142	141.6
[M]-	218.09484858	141.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe