CID 3074413

157023-93-3

Structural Information

Molecular Formula
C16H18N4O5S
SMILES
C1COCC[N+]1(CCN2C3=CC=CC=C3S(=O)(=O)C4=C2C=NNC4=O)[O-]
InChI
InChI=1S/C16H18N4O5S/c21-16-15-13(11-17-18-16)19(5-6-20(22)7-9-25-10-8-20)12-3-1-2-4-14(12)26(15,23)24/h1-4,11H,5-10H2,(H,18,21)
InChIKey
PFUVIQGQUMUJDS-UHFFFAOYSA-N
Compound name
10-[2-(4-oxidomorpholin-4-ium-4-yl)ethyl]-5,5-dioxo-3H-pyridazino[4,5-b][1,4]benzothiazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.0998 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.10708 180.8
[M+Na]+ 401.08902 195.5
[M+NH4]+ 396.13362 189.4
[M+K]+ 417.06296 186.0
[M-H]- 377.09252 184.0
[M+Na-2H]- 399.07447 187.4
[M]+ 378.09925 184.4
[M]- 378.10035 184.4
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.