CID 24845167

88149-59-1

Structural Information

Molecular Formula

C₂₂H₂₁NO₄

SMILES

CC1=CC=C(C=C1)C(=O)C2=CC=C(N2C)CC(=O)OC3=CC=CC=C3OC

InChI

InChI=1S/C22H21NO4/c1-15-8-10-16(11-9-15)22(25)18-13-12-17(23(18)2)14-21(24)27-20-7-5-4-6-19(20)26-3/h4-13H,14H2,1-3H3

InChIKey

QVLFOXWWEVUHME-UHFFFAOYSA-N

Compound name

(2-methoxyphenyl) 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 363.14706 Da
Monoisotopic Mass: 4.6
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]+	364.154336	186.5
[M+Na]+	386.136278	193.8
[M-H]-	362.139784	195.5
[M+NH4]+	381.180883	199.1
[M+K]+	402.110218	190.0
[M+H-H2O]+	346.144320	177.1
[M+HCOO]-	408.145261	208.0
[M+CH3COO]-	422.160911	216.6
[M+Na-2H]-	384.121726	184.9
[M]+	363.14651142	191.4
[M]-	363.14760858	191.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe