CID 2794995

(3,4-dihydro-2h-1,5-benzodioxepin-6-yl)methanamine

Structural Information

Molecular Formula

C₁₀H₁₃NO₂

SMILES

C1COC2=CC=CC(=C2OC1)CN

InChI

InChI=1S/C10H13NO2/c11-7-8-3-1-4-9-10(8)13-6-2-5-12-9/h1,3-4H,2,5-7,11H2

InChIKey

ZXJOKQNPRXXPJT-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 48
Patents: 179.09464 Da
Monoisotopic Mass: 0.9
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]+	180.10192	133.3
[M+Na]+	202.08386	138.3
[M-H]-	178.08736	139.4
[M+NH4]+	197.12846	150.1
[M+K]+	218.05780	142.5
[M+H-H2O]+	162.09190	128.3
[M+HCOO]-	224.09284	152.9
[M+CH3COO]-	238.10849	146.0
[M+Na-2H]-	200.06931	142.1
[M]+	179.09409	129.3
[M]-	179.09519	129.3

Literature stripe

literature stripe

Patent stripe

patents stripe