CID 3079884

126598-48-9

Structural Information

Molecular Formula

C₁₆H₂₀N₄O₄S

SMILES

CCC(CN1C(=O)C2=C(C=N1)S(=O)(=O)C3=CC=CC=C3N2)N(CC)O

InChI

InChI=1S/C16H20N4O4S/c1-3-11(20(22)4-2)10-19-16(21)15-14(9-17-19)25(23,24)13-8-6-5-7-12(13)18-15/h5-9,11,18,22H,3-4,10H2,1-2H3

InChIKey

FBWXPRJOAWIBRY-UHFFFAOYSA-N

Compound name

2-[2-[ethyl(hydroxy)amino]butyl]-5,5-dioxo-10H-pyridazino[4,5-b][1,4]benzothiazin-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 364.1205 Da
Monoisotopic Mass: 1.2
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]+	365.127776	179.1
[M+Na]+	387.109718	187.8
[M-H]-	363.113224	179.0
[M+NH4]+	382.154323	191.0
[M+K]+	403.083658	183.0
[M+H-H2O]+	347.117760	171.2
[M+HCOO]-	409.118701	189.0
[M+CH3COO]-	423.134351	214.8
[M+Na-2H]-	385.095166	184.1
[M]+	364.11995142	183.3
[M]-	364.12104858	183.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.