CID 3022552

93839-82-8

Structural Information

Molecular Formula

C₁₅H₂₃N₃O₄S

SMILES

CCS(=O)(=O)C1=C(C=C(C(=C1)C(=O)NCC2CCCN2)OC)N

InChI

InChI=1S/C15H23N3O4S/c1-3-23(20,21)14-7-11(13(22-2)8-12(14)16)15(19)18-9-10-5-4-6-17-10/h7-8,10,17H,3-6,9,16H2,1-2H3,(H,18,19)

InChIKey

BEDJAYJKACGEHH-UHFFFAOYSA-N

Compound name

4-amino-5-ethylsulfonyl-2-methoxy-N-(pyrrolidin-2-ylmethyl)benzamide

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 1
Patents: 341.14093 Da
Monoisotopic Mass: 1.1
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]+	342.14821	178.5
[M+Na]+	364.13015	183.4
[M-H]-	340.13365	181.8
[M+NH4]+	359.17475	191.3
[M+K]+	380.10409	179.2
[M+H-H2O]+	324.13819	171.3
[M+HCOO]-	386.13913	192.6
[M+CH3COO]-	400.15478	209.4
[M+Na-2H]-	362.11560	177.2
[M]+	341.14038	178.0
[M]-	341.14148	178.0

Literature stripe

literature stripe

Patent stripe

patents stripe