CID 21966318

Schembl715095

Structural Information

Molecular Formula

C₁₂H₁₇NO₂

SMILES

CCNC(C)CC1=CC2=C(COO2)C=C1

InChI

InChI=1S/C12H17NO2/c1-3-13-9(2)6-10-4-5-11-8-14-15-12(11)7-10/h4-5,7,9,13H,3,6,8H2,1-2H3

InChIKey

SKPIISDJIUTQMZ-UHFFFAOYSA-N

Compound name

1-(3H-1,2-benzodioxol-6-yl)-N-ethylpropan-2-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 505
Patents: 207.12593 Da
Monoisotopic Mass: 2.1
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]+	208.133206	147.6
[M+Na]+	230.115148	154.0
[M-H]-	206.118654	153.0
[M+NH4]+	225.159753	166.5
[M+K]+	246.089088	154.1
[M+H-H2O]+	190.123190	141.9
[M+HCOO]-	252.124131	168.9
[M+CH3COO]-	266.139781	189.1
[M+Na-2H]-	228.100596	154.0
[M]+	207.12538142	149.8
[M]-	207.12647858	149.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe