CID 3066722

111038-94-9

Structural Information

Molecular Formula

C₁₂H₁₄O₃

SMILES

CCC(=O)C1=CC2=C(C=C1)OCCCO2

InChI

InChI=1S/C12H14O3/c1-2-10(13)9-4-5-11-12(8-9)15-7-3-6-14-11/h4-5,8H,2-3,6-7H2,1H3

InChIKey

WTSBSCIGLWOZGU-UHFFFAOYSA-N

Compound name

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 206.0943 Da
Monoisotopic Mass: 1.4
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]+	207.10158	138.4
[M+Na]+	229.08352	143.3
[M-H]-	205.08702	144.8
[M+NH4]+	224.12812	154.5
[M+K]+	245.05746	147.8
[M+H-H2O]+	189.09156	133.8
[M+HCOO]-	251.09250	156.5
[M+CH3COO]-	265.10815	187.4
[M+Na-2H]-	227.06897	145.9
[M]+	206.09375	136.8
[M]-	206.09485	136.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe