CID 3079885

126598-49-0

Structural Information

Molecular Formula

C₁₆H₁₈N₄O₅S

SMILES

C1COCC[N+]1(CCN2C(=O)C3=C(C=N2)S(=O)(=O)C4=CC=CC=C4N3)[O-]

InChI

InChI=1S/C16H18N4O5S/c21-16-15-14(26(23,24)13-4-2-1-3-12(13)18-15)11-17-19(16)5-6-20(22)7-9-25-10-8-20/h1-4,11,18H,5-10H2

InChIKey

DZYBRIRVAXDYMT-UHFFFAOYSA-N

Compound name

2-[2-(4-oxidomorpholin-4-ium-4-yl)ethyl]-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: 378.0998 Da
Monoisotopic Mass: -0.6
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]+	379.107076	179.3
[M+Na]+	401.089018	187.1
[M-H]-	377.092524	179.9
[M+NH4]+	396.133623	188.5
[M+K]+	417.062958	177.4
[M+H-H2O]+	361.097060	173.4
[M+HCOO]-	423.098001	184.3
[M+CH3COO]-	437.113651	200.0
[M+Na-2H]-	399.074466	188.7
[M]+	378.09925142	176.2
[M]-	378.10034858	176.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.