CID 12352772

3,4-dihydro-2h-1,5-benzodioxepin-7-ol

Structural Information

Molecular Formula

C₉H₁₀O₃

SMILES

C1COC2=C(C=C(C=C2)O)OC1

InChI

InChI=1S/C9H10O3/c10-7-2-3-8-9(6-7)12-5-1-4-11-8/h2-3,6,10H,1,4-5H2

InChIKey

PRTZXDPIVPFBFR-UHFFFAOYSA-N

Compound name

3,4-dihydro-2H-1,5-benzodioxepin-7-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 166.06299 Da
Monoisotopic Mass: 1.5
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]+	167.07027	126.3
[M+Na]+	189.05221	132.0
[M-H]-	165.05571	131.9
[M+NH4]+	184.09681	143.5
[M+K]+	205.02615	136.5
[M+H-H2O]+	149.06025	122.3
[M+HCOO]-	211.06119	144.8
[M+CH3COO]-	225.07684	139.6
[M+Na-2H]-	187.03766	136.2
[M]+	166.06244	123.3
[M]-	166.06354	123.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe