CID 211019

22056-47-9

Structural Information

Molecular Formula

C₁₆H₁₈N₂O₂

SMILES

CC1=C(NC(=C1C(=O)C)C)C(=O)NCC2=CC=CC=C2

InChI

InChI=1S/C16H18N2O2/c1-10-14(12(3)19)11(2)18-15(10)16(20)17-9-13-7-5-4-6-8-13/h4-8,18H,9H2,1-3H3,(H,17,20)

InChIKey

NCKJEVKMSGMNOF-UHFFFAOYSA-N

Compound name

4-acetyl-N-benzyl-3,5-dimethyl-1H-pyrrole-2-carboxamide

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 6
References: 0
Patents: 270.13684 Da
Monoisotopic Mass: 2.3
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]+	271.144116	163.9
[M+Na]+	293.126058	170.9
[M-H]-	269.129564	168.5
[M+NH4]+	288.170663	179.9
[M+K]+	309.099998	166.7
[M+H-H2O]+	253.134100	156.4
[M+HCOO]-	315.135041	185.5
[M+CH3COO]-	329.150691	199.9
[M+Na-2H]-	291.111506	163.9
[M]+	270.13629142	163.7
[M]-	270.13738858	163.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.