CID 3079889

126598-53-6

Structural Information

Molecular Formula
C16H18N4O5S
SMILES
C1COCC[N+]1(CCN2C3=CC=CC=C3S(=O)(=O)C4=C2C(=O)NN=C4)[O-]
InChI
InChI=1S/C16H18N4O5S/c21-16-15-14(11-17-18-16)26(23,24)13-4-2-1-3-12(13)19(15)5-6-20(22)7-9-25-10-8-20/h1-4,11H,5-10H2,(H,18,21)
InChIKey
BUNOQDOPHPQTEB-UHFFFAOYSA-N
Compound name
10-[2-(4-oxidomorpholin-4-ium-4-yl)ethyl]-5,5-dioxo-2H-pyridazino[4,5-b][1,4]benzothiazin-1-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 179.3
[M+Na]+ 401.08902 187.1
[M-H]- 377.09252 179.9
[M+NH4]+ 396.13362 188.5
[M+K]+ 417.06296 177.4
[M+H-H2O]+ 361.09706 173.4
[M+HCOO]- 423.09800 184.3
[M+CH3COO]- 437.11365 200.0
[M+Na-2H]- 399.07447 188.7
[M]+ 378.09925 176.2
[M]- 378.10035 176.2
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.