CID 140873443

Bioxetin

Structural Information

Molecular Formula

C₆H₆O₂

SMILES

C1C=C(O1)C2=CCO2

InChI

InChI=1S/C6H6O2/c1-3-7-5(1)6-2-4-8-6/h1-2H,3-4H2

InChIKey

KXCHXOCGUHFHNG-UHFFFAOYSA-N

Compound name

4-(2H-oxet-4-yl)-2H-oxete

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 110.03678 Da
Monoisotopic Mass: 0.4
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]+	111.044056	99.4
[M+Na]+	133.025998	105.3
[M-H]-	109.029504	107.3
[M+NH4]+	128.070603	106.6
[M+K]+	148.999938	113.2
[M+H-H2O]+	93.034040	86.1
[M+HCOO]-	155.034981	120.4
[M+CH3COO]-	169.050631	180.8
[M+Na-2H]-	131.011446	110.7
[M]+	110.03623142	118.0
[M]-	110.03732858	118.0

Literature stripe

literature stripe

Patent stripe

patents stripe