CID 3079882

126598-46-7

Structural Information

Molecular Formula
C14H16N4O4S
SMILES
CC(CN1C(=O)C2=C(C=N1)S(=O)(=O)C3=CC=CC=C3N2)N(C)O
InChI
InChI=1S/C14H16N4O4S/c1-9(17(2)20)8-18-14(19)13-12(7-15-18)23(21,22)11-6-4-3-5-10(11)16-13/h3-7,9,16,20H,8H2,1-2H3
InChIKey
MESOFSFGEZXEQU-UHFFFAOYSA-N
Compound name
2-[2-[hydroxy(methyl)amino]propyl]-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

336.08923 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.09651 170.7
[M+Na]+ 359.07845 180.4
[M-H]- 335.08195 171.1
[M+NH4]+ 354.12305 183.8
[M+K]+ 375.05239 175.9
[M+H-H2O]+ 319.08649 163.2
[M+HCOO]- 381.08743 181.3
[M+CH3COO]- 395.10308 209.0
[M+Na-2H]- 357.06390 176.6
[M]+ 336.08868 174.3
[M]- 336.08978 174.3
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.