CID 139595119

Ns00000725

Structural Information

Molecular Formula

C₁₇H₂₅N₃O₅S

SMILES

CCS(=O)(=O)C1=C(C=C(C(=C1)C(=O)NCC2CCCN2CC=O)OC)N

InChI

InChI=1S/C17H25N3O5S/c1-3-26(23,24)16-9-13(15(25-2)10-14(16)18)17(22)19-11-12-5-4-6-20(12)7-8-21/h8-10,12H,3-7,11,18H2,1-2H3,(H,19,22)

InChIKey

GQFXCPMUGBNELU-UHFFFAOYSA-N

Compound name

4-amino-5-ethylsulfonyl-2-methoxy-N-[[1-(2-oxoethyl)pyrrolidin-2-yl]methyl]benzamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 383.1515 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]+	384.158776	189.1
[M+Na]+	406.140718	194.3
[M-H]-	382.144224	193.7
[M+NH4]+	401.185323	200.8
[M+K]+	422.114658	190.6
[M+H-H2O]+	366.148760	181.4
[M+HCOO]-	428.149701	204.3
[M+CH3COO]-	442.165351	220.4
[M+Na-2H]-	404.126166	186.9
[M]+	383.15095142	192.1
[M]-	383.15204858	192.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.