CID 3038888

Brn 0442451

Structural Information

Molecular Formula

C₁₈H₁₈N₂O₃

SMILES

CN1CCC2=C(C1)C=CC=C2NC(=O)C3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C18H18N2O3/c1-20-8-7-14-13(10-20)3-2-4-15(14)19-18(21)12-5-6-16-17(9-12)23-11-22-16/h2-6,9H,7-8,10-11H2,1H3,(H,19,21)

InChIKey

MLZDZCZGMLISPC-UHFFFAOYSA-N

Compound name

N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-1,3-benzodioxole-5-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 310.13174 Da
Monoisotopic Mass: 2.4
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]+	311.139016	170.8
[M+Na]+	333.120958	177.2
[M-H]-	309.124464	178.7
[M+NH4]+	328.165563	184.6
[M+K]+	349.094898	175.1
[M+H-H2O]+	293.129000	162.5
[M+HCOO]-	355.129941	187.3
[M+CH3COO]-	369.145591	181.5
[M+Na-2H]-	331.106406	175.2
[M]+	310.13119142	170.3
[M]-	310.13228858	170.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.