CID 3074411

157023-92-2

Structural Information

Molecular Formula
C16H20N4O4S
SMILES
CC[N+](CC)(CCN1C2=CC=CC=C2S(=O)(=O)C3=C1C=NNC3=O)[O-]
InChI
InChI=1S/C16H20N4O4S/c1-3-20(22,4-2)10-9-19-12-7-5-6-8-14(12)25(23,24)15-13(19)11-17-18-16(15)21/h5-8,11H,3-4,9-10H2,1-2H3,(H,18,21)
InChIKey
YDARJSODZZLBKQ-UHFFFAOYSA-N
Compound name
N,N-diethyl-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

364.1205 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.12778 178.7
[M+Na]+ 387.10972 192.5
[M+NH4]+ 382.15432 186.2
[M+K]+ 403.08366 184.8
[M-H]- 363.11322 180.0
[M+Na-2H]- 385.09517 184.3
[M]+ 364.11995 181.5
[M]- 364.12105 181.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.