CID 3079888

126598-52-5

Structural Information

Molecular Formula

C₁₆H₂₀N₄O₄S

SMILES

CC[N+](CC)(CCN1C2=CC=CC=C2S(=O)(=O)C3=C1C(=O)NN=C3)[O-]

InChI

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

InChIKey

FTZFHWYOOZIWQC-UHFFFAOYSA-N

Compound name

N,N-diethyl-2-(1,5,5-trioxo-2H-pyridazino[4,5-b][1,4]benzothiazin-10-yl)ethanamine oxide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 364.1205 Da
Monoisotopic Mass: 0.5
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]+	365.127776	178.9
[M+Na]+	387.109718	187.4
[M-H]-	363.113224	179.0
[M+NH4]+	382.154323	190.7
[M+K]+	403.083658	176.9
[M+H-H2O]+	347.117760	175.3
[M+HCOO]-	409.118701	189.6
[M+CH3COO]-	423.134351	204.8
[M+Na-2H]-	385.095166	189.5
[M]+	364.11995142	180.2
[M]-	364.12104858	180.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.