CID 3074393

157023-79-5

Structural Information

Molecular Formula

C₁₄H₁₆N₄O₄S

SMILES

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

InChI

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

InChIKey

PNNSMLFJYIKRNT-UHFFFAOYSA-N

Compound name

N,N-dimethyl-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: 336.08923 Da
Monoisotopic Mass: -0.2
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]+	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.