CID 14198565

115464-85-2

Structural Information

Molecular Formula

C₉H₁₁NO₂

SMILES

C1COC2=CC=CC(=C2OC1)N

InChI

InChI=1S/C9H11NO2/c10-7-3-1-4-8-9(7)12-6-2-5-11-8/h1,3-4H,2,5-6,10H2

InChIKey

XLAHVEFEPBILOX-UHFFFAOYSA-N

Compound name

3,4-dihydro-2H-1,5-benzodioxepin-6-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 165.07898 Da
Monoisotopic Mass: 1.3
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]+	166.08626	128.7
[M+Na]+	188.06820	134.1
[M-H]-	164.07170	135.0
[M+NH4]+	183.11280	146.0
[M+K]+	204.04214	138.5
[M+H-H2O]+	148.07624	123.9
[M+HCOO]-	210.07718	148.6
[M+CH3COO]-	224.09283	141.8
[M+Na-2H]-	186.05365	138.1
[M]+	165.07843	124.4
[M]-	165.07953	124.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe