CID 2811298

Oprea1_020862

Structural Information

Molecular Formula

C₁₈H₁₉NO₃

SMILES

CCCC1=CC=C(C=C1)C(=O)NCC2=CC3=C(C=C2)OCO3

InChI

InChI=1S/C18H19NO3/c1-2-3-13-4-7-15(8-5-13)18(20)19-11-14-6-9-16-17(10-14)22-12-21-16/h4-10H,2-3,11-12H2,1H3,(H,19,20)

InChIKey

WMARTLDGKMGEIL-UHFFFAOYSA-N

Compound name

N-(1,3-benzodioxol-5-ylmethyl)-4-propylbenzamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 297.1365 Da
Monoisotopic Mass: 4.0
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]+	298.143776	170.5
[M+Na]+	320.125718	176.8
[M-H]-	296.129224	179.1
[M+NH4]+	315.170323	185.4
[M+K]+	336.099658	175.1
[M+H-H2O]+	280.133760	163.2
[M+HCOO]-	342.134701	191.6
[M+CH3COO]-	356.150351	204.9
[M+Na-2H]-	318.111166	175.1
[M]+	297.13595142	173.3
[M]-	297.13704858	173.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.