CID 139595770

4-amino-n-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2,3-dihydroxybenzamide

Structural Information

Molecular Formula

C₁₆H₂₅N₃O₅S

SMILES

CCN1CCCC1CNC(=O)C2=CC(=C(C(=C2O)O)N)S(=O)(=O)CC

InChI

InChI=1S/C16H25N3O5S/c1-3-19-7-5-6-10(19)9-18-16(22)11-8-12(25(23,24)4-2)13(17)15(21)14(11)20/h8,10,20-21H,3-7,9,17H2,1-2H3,(H,18,22)

InChIKey

KLPYZUIWLKPZJE-UHFFFAOYSA-N

Compound name

4-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2,3-dihydroxybenzamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 371.1515 Da
Monoisotopic Mass: 1.5
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]+	372.158776	185.5
[M+Na]+	394.140718	190.7
[M-H]-	370.144224	187.8
[M+NH4]+	389.185323	196.6
[M+K]+	410.114658	186.3
[M+H-H2O]+	354.148760	178.7
[M+HCOO]-	416.149701	197.7
[M+CH3COO]-	430.165351	215.3
[M+Na-2H]-	392.126166	182.4
[M]+	371.15095142	185.6
[M]-	371.15204858	185.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.