CID 12236545

98232-51-0

Structural Information

Molecular Formula

C₁₁H₁₂O₃

SMILES

COC1=CC2=C(C=C1)C(=O)CCCO2

InChI

InChI=1S/C11H12O3/c1-13-8-4-5-9-10(12)3-2-6-14-11(9)7-8/h4-5,7H,2-3,6H2,1H3

InChIKey

JZQSNXSAQQFZFS-UHFFFAOYSA-N

Compound name

8-methoxy-3,4-dihydro-2H-1-benzoxepin-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 42
Patents: 192.07864 Da
Monoisotopic Mass: 1.7
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]+	193.08592	133.6
[M+Na]+	215.06786	139.9
[M-H]-	191.07136	139.9
[M+NH4]+	210.11246	151.9
[M+K]+	231.04180	143.5
[M+H-H2O]+	175.07590	129.3
[M+HCOO]-	237.07684	153.9
[M+CH3COO]-	251.09249	184.6
[M+Na-2H]-	213.05331	141.4
[M]+	192.07809	132.0
[M]-	192.07919	132.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe