CID 10776

Homarylamine

Structural Information

Molecular Formula

C₁₀H₁₃NO₂

SMILES

CNCCC1=CC2=C(C=C1)OCO2

InChI

InChI=1S/C10H13NO2/c1-11-5-4-8-2-3-9-10(6-8)13-7-12-9/h2-3,6,11H,4-5,7H2,1H3

InChIKey

OPJOMVMFYOUDPK-UHFFFAOYSA-N

Compound name

2-(1,3-benzodioxol-5-yl)-N-methylethanamine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 88
Patents: 179.09464 Da
Monoisotopic Mass: 1.7
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	136.8
[M+Na]+	202.08386	144.3
[M-H]-	178.08736	142.5
[M+NH4]+	197.12846	156.9
[M+K]+	218.05780	144.5
[M+H-H2O]+	162.09190	131.4
[M+HCOO]-	224.09284	159.8
[M+CH3COO]-	238.10849	182.1
[M+Na-2H]-	200.06931	145.6
[M]+	179.09409	138.9
[M]-	179.09519	138.9

Literature stripe

literature stripe

Patent stripe

patents stripe