CID 3074397

157023-81-9

Structural Information

Molecular Formula

C₁₆H₂₀N₄O₄S

SMILES

CC[N+](CC)(CCN1C(=O)C2=C(C=N1)NC3=CC=CC=C3S2(=O)=O)[O-]

InChI

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

InChIKey

CVGLCEHNKMIMFZ-UHFFFAOYSA-N

Compound name

N,N-diethyl-2-(4,5,5-trioxo-10H-pyridazino[4,5-b][1,4]benzothiazin-3-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.