CID 3079884

126598-48-9

Structural Information

Molecular Formula
C16H20N4O4S
SMILES
CCC(CN1C(=O)C2=C(C=N1)S(=O)(=O)C3=CC=CC=C3N2)N(CC)O
InChI
InChI=1S/C16H20N4O4S/c1-3-11(20(22)4-2)10-19-16(21)15-14(9-17-19)25(23,24)13-8-6-5-7-12(13)18-15/h5-9,11,18,22H,3-4,10H2,1-2H3
InChIKey
FBWXPRJOAWIBRY-UHFFFAOYSA-N
Compound name
2-[2-[ethyl(hydroxy)amino]butyl]-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

364.1205 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.12778 179.1
[M+Na]+ 387.10972 187.8
[M-H]- 363.11322 179.0
[M+NH4]+ 382.15432 191.0
[M+K]+ 403.08366 183.0
[M+H-H2O]+ 347.11776 171.2
[M+HCOO]- 409.11870 189.0
[M+CH3COO]- 423.13435 214.8
[M+Na-2H]- 385.09517 184.1
[M]+ 364.11995 183.3
[M]- 364.12105 183.3
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.