CID 118365

32953-14-3

Structural Information

Molecular Formula

C₉H₁₁NO₂

SMILES

CCNC1=CC2=C(C=C1)OCO2

InChI

InChI=1S/C9H11NO2/c1-2-10-7-3-4-8-9(5-7)12-6-11-8/h3-5,10H,2,6H2,1H3

InChIKey

FPKGTVXPIULTIP-UHFFFAOYSA-N

Compound name

N-ethyl-1,3-benzodioxol-5-amine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 218
Patents: 165.07898 Da
Monoisotopic Mass: 1.9
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]+	166.086256	131.9
[M+Na]+	188.068198	139.9
[M-H]-	164.071704	137.8
[M+NH4]+	183.112803	152.6
[M+K]+	204.042138	140.3
[M+H-H2O]+	148.076240	126.7
[M+HCOO]-	210.077181	155.3
[M+CH3COO]-	224.092831	179.1
[M+Na-2H]-	186.053646	141.3
[M]+	165.07843142	133.7
[M]-	165.07952858	133.7

Literature stripe

literature stripe

Patent stripe

patents stripe