CID 3079888

126598-52-5

Structural Information

Molecular Formula
C16H20N4O4S
SMILES
CC[N+](CC)(CCN1C2=CC=CC=C2S(=O)(=O)C3=C1C(=O)NN=C3)[O-]
InChI
InChI=1S/C16H20N4O4S/c1-3-20(22,4-2)10-9-19-12-7-5-6-8-13(12)25(23,24)14-11-17-18-16(21)15(14)19/h5-8,11H,3-4,9-10H2,1-2H3,(H,18,21)
InChIKey
FTZFHWYOOZIWQC-UHFFFAOYSA-N
Compound name
N,N-diethyl-2-(1,5,5-trioxo-2H-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 178.9
[M+Na]+ 387.10972 187.4
[M-H]- 363.11322 179.0
[M+NH4]+ 382.15432 190.7
[M+K]+ 403.08366 176.9
[M+H-H2O]+ 347.11776 175.3
[M+HCOO]- 409.11870 189.6
[M+CH3COO]- 423.13435 204.8
[M+Na-2H]- 385.09517 189.5
[M]+ 364.11995 180.2
[M]- 364.12105 180.2
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.