CID 2834221

164526-13-0

Structural Information

Molecular Formula

C₁₀H₁₁NO₃

SMILES

CC(=O)C1=CC2=C(C=C1N)OCCO2

InChI

InChI=1S/C10H11NO3/c1-6(12)7-4-9-10(5-8(7)11)14-3-2-13-9/h4-5H,2-3,11H2,1H3

InChIKey

IYNHYCZHYHZGMW-UHFFFAOYSA-N

Compound name

1-(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 35
Patents: 193.0739 Da
Monoisotopic Mass: 1.2
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]+	194.081176	139.9
[M+Na]+	216.063118	147.5
[M-H]-	192.066624	145.4
[M+NH4]+	211.107723	157.4
[M+K]+	232.037058	147.9
[M+H-H2O]+	176.071160	133.8
[M+HCOO]-	238.072101	159.5
[M+CH3COO]-	252.087751	185.5
[M+Na-2H]-	214.048566	147.3
[M]+	193.07335142	139.5
[M]-	193.07444858	139.5

Literature stripe

literature stripe

Patent stripe

patents stripe