CID 3074409

157023-90-0

Structural Information

Molecular Formula

C₁₄H₁₆N₄O₄S

SMILES

C[N+](C)(CCN1C2=CC=CC=C2S(=O)(=O)C3=C1C=NNC3=O)[O-]

InChI

InChI=1S/C14H16N4O4S/c1-18(2,20)8-7-17-10-5-3-4-6-12(10)23(21,22)13-11(17)9-15-16-14(13)19/h3-6,9H,7-8H2,1-2H3,(H,16,19)

InChIKey

FLIKMRKQIBUGNI-UHFFFAOYSA-N

Compound name

N,N-dimethyl-2-(4,5,5-trioxo-3H-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: 336.08923 Da
Monoisotopic Mass: -0.3
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]+	337.096506	170.2
[M+Na]+	359.078448	179.6
[M-H]-	335.081954	170.7
[M+NH4]+	354.123053	183.2
[M+K]+	375.052388	169.5
[M+H-H2O]+	319.086490	167.0
[M+HCOO]-	381.087431	181.5
[M+CH3COO]-	395.103081	198.9
[M+Na-2H]-	357.063896	181.7
[M]+	336.08868142	170.9
[M]-	336.08977858	170.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.