CID 342463

23342-31-6

Structural Information

Molecular Formula

C₁₄H₁₆O₃

SMILES

CC1=CC(=C2C(=C1)CC(C(=O)OC2=O)(C)C)C

InChI

InChI=1S/C14H16O3/c1-8-5-9(2)11-10(6-8)7-14(3,4)13(16)17-12(11)15/h5-6H,7H2,1-4H3

InChIKey

SYSRZXPYXBNSJG-UHFFFAOYSA-N

Compound name

4,4,7,9-tetramethyl-5H-2-benzoxepine-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 232.10994 Da
Monoisotopic Mass: 3.2
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]+	233.117216	143.1
[M+Na]+	255.099158	152.0
[M-H]-	231.102664	150.4
[M+NH4]+	250.143763	162.6
[M+K]+	271.073098	154.6
[M+H-H2O]+	215.107200	139.4
[M+HCOO]-	277.108141	162.5
[M+CH3COO]-	291.123791	195.4
[M+Na-2H]-	253.084606	148.7
[M]+	232.10939142	143.3
[M]-	232.11048858	143.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.