CID 57465250

Bk-mda

Structural Information

Molecular Formula

C₁₀H₁₁NO₃

SMILES

CC(C(=O)C1=CC2=C(C=C1)OCO2)N

InChI

InChI=1S/C10H11NO3/c1-6(11)10(12)7-2-3-8-9(4-7)14-5-13-8/h2-4,6H,5,11H2,1H3

InChIKey

XDEZOLVDJWWXRG-UHFFFAOYSA-N

Compound name

2-amino-1-(1,3-benzodioxol-5-yl)propan-1-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 200
Patents: 193.0739 Da
Monoisotopic Mass: 0.8
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	141.0
[M+Na]+	216.063118	148.2
[M-H]-	192.066624	146.4
[M+NH4]+	211.107723	160.0
[M+K]+	232.037058	148.8
[M+H-H2O]+	176.071160	135.7
[M+HCOO]-	238.072101	161.8
[M+CH3COO]-	252.087751	184.7
[M+Na-2H]-	214.048566	146.3
[M]+	193.07335142	141.6
[M]-	193.07444858	141.6

Literature stripe

literature stripe

Patent stripe

patents stripe