CID 87453

18096-62-3

Structural Information

Molecular Formula

C₁₁H₁₂O₂

SMILES

C1C2COCOC2C3=CC=CC=C31

InChI

InChI=1S/C11H12O2/c1-2-4-10-8(3-1)5-9-6-12-7-13-11(9)10/h1-4,9,11H,5-7H2

InChIKey

CZSXBBWOROMVEW-UHFFFAOYSA-N

Compound name

4,4a,5,9b-tetrahydroindeno[1,2-d][1,3]dioxine

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 1751
Patents: 176.08372 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]+	177.090996	133.0
[M+Na]+	199.072938	140.5
[M-H]-	175.076444	139.3
[M+NH4]+	194.117543	154.4
[M+K]+	215.046878	140.1
[M+H-H2O]+	159.080980	128.0
[M+HCOO]-	221.081921	151.7
[M+CH3COO]-	235.097571	146.9
[M+Na-2H]-	197.058386	141.6
[M]+	176.08317142	132.1
[M]-	176.08426858	132.1

Literature stripe

literature stripe

Patent stripe

patents stripe